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• (Z)-SMI-4a

IUPAC Name: 5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione | CAS Registry Number: 438190-29-5
Synonyms: SMI-4a, AC1MF1QU, (5Z)-5-[3-(trifluoromethyl)benzylidene]-1,3-thiazolidine-2,4-dione, 5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione, 5-{[3-(trifluoromethyl)phenyl]methylidene}-1,3-thiazolidine-2,4-dione, CTK7H5440, CTK8F0349, HMS3244E19, HMS3244E20, HMS3244F19, AG-C-05690, MCULE-4713782367, NCGC00345836-01, 5-{(E)-[3-(trifluoromethyl)phenyl]methylidene}-1,3-thiazolane-2,4-dione

Molecular Formula:	C₁₁H₆F₃NO₂S	Molecular Weight:	273.231050 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	6

InChIKey: NGJLOFCOEOHFKQ-UHFFFAOYSA-N

• 2-Aminoethyl diphenylborinate

IUPAC Name: 2-di(phenyl)boranyloxyethanamine | CAS Registry Number: 524-95-8
Synonyms: Borinic acid, Diphenylborinic acid, 2-APB, 2-Aminoethoxydiphenylborane, Tocris-1224, 2-aminoethoxydephenylborate, (2-Aminoethoxy)diphenylborane, 2-Aminoethoxydiphenylborate, 2-Aminoethyl diphenyl borate, B-(2-Aminoethoxy)diphenylborane, BSPBio_002506, (2-Aminoethoxy)(diphenyl)borane, D9754_SIGMA, SPECTRUM1505120, SPECTRUM1505159, o-(2-Aminoethyl)diphenylborinic acid, NSC17107, 42810_FLUKA, EINECS 208-366-5, CID1598

Molecular Formula:	C₁₄H₁₆BNO	Molecular Weight:	225.093940 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	2

InChIKey: BLZVCIGGICSWIG-UHFFFAOYSA-N

• 2-Cyano-3-OH-N-(4-trifluoromethylphenyl) crotonamide

IUPAC Name: (2Z)-2-[hydroxy-[4-(trifluoromethyl)anilino]methylidene]-3-oxobutanenitrile | CAS Registry Number: 108605-62-5
Synonyms: Teriflunomide, Flucyamide, Teriflunomide [INN], Active metabolite of leflunomide, SU 20, C12H9F3N2O2, AIDS013145, AIDS-013145, HMR 1726, HMR-1726, A77 1726, RS 61980, SU-0020, A771726, LS-46899, RS-61980, A 771726, A-771726, 2-Cyano-3-hydroxy-N-(4-(trifluoromethyl)phenyl)-2-butenamide, C072876

Molecular Formula:	C₁₂H₉F₃N₂O₂	Molecular Weight:	270.207270 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	7

InChIKey: SVEAYFSEBQSZJU-KHPPLWFESA-N

• 1-Deoxynojirimycin

IUPAC Name: (2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol | CAS Registry Number: 19130-96-2
Synonyms: 1-DEOXYNOJIRIMYCIN, 1oim, 1-Deoxymannojirimycin, 1-Deoxy-Nojirimycin, nchembio.81-comp10, 1-deoxynojirimycin (DNJ), Bay n 5595, BSPBio_000993, 1,5-Deoxy-1,5-imino-D-mannitol, C6H13NO4, 2j77, AIDS000139, Bio1_000415, Bio1_000904, Bio1_001393, AIDS-000139, 1,5-Dideoxy-1,5-imino-D-glucitol, SMP2_000333, NCGC00025085-02, NCGC00025085-03

Molecular Formula:	C₆H₁₃NO₄	Molecular Weight:	163.171720 [g/mol]
H-Bond Donor:	5	H-Bond Acceptor:	5

InChIKey: LXBIFEVIBLOUGU-JGWLITMVSA-N

• 27-Hydroxycholesterol

IUPAC Name: (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol | CAS Registry Number: 20380-11-4
Synonyms: 27-hydroxycholesterol, 26-Hydroxycholesterol, Cholest-5-ene-3beta,27-diol, CHEBI:387060, CID123976, LMST01010088, Cholest-5-ene-3beta,26-diol, (25R)-, Cholest-5-ene-3,26,diol, (3beta,25R)-, 17-(6-Hydroxy-1,5-dimethyl-hexyl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

Molecular Formula:	C₂₇H₄₆O₂	Molecular Weight:	402.652940 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	2

InChIKey: FYHRJWMENCALJY-YSQMORBQSA-N

• 5-Fluoro-2'-deoxycytidine

IUPAC Name: 4-amino-5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one | CAS Registry Number: 10356-76-0
Synonyms: FdCyd, Fluorodeoxycytidine, 2'-Deoxy-5-fluorocytidine, AIDS191762, 5-FLUORO-2'-DEOXYCYTIDINE, AIDS-191762, CID515328, ZINC17311164, TL8000154, 4-Amino-5-fluoro-1-(4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1H-pyrimidin-2-one

Molecular Formula:	C₉H₁₂FN₃O₄	Molecular Weight:	245.207683 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	6

InChIKey: IDYKCXHJJGMAEV-RRKCRQDMSA-N

• 5-Ethynyl-2'-deoxyuridine

IUPAC Name: 5-ethynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione | CAS Registry Number: 61135-33-9
Synonyms: 5-Ethynyl-dUrd, AIDS072372, CHEBI:472560, AIDS-072372, CID472172, 1-(2-deoxy-beta-D-ribofuranosyl)-5-ethynyluracil, 5-ethynyl-1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione

Molecular Formula:	C₁₁H₁₂N₂O₅	Molecular Weight:	252.223380 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	5

InChIKey: CDEURGJCGCHYFH-DJLDLDEBSA-N

• (Z)-3-(4-Iodophenyl)-2-mercapto-2-propenoic acid

IUPAC Name: (Z)-3-(4-iodophenyl)-2-sulfanylprop-2-enoic acid | CAS Registry Number: 179528-45-1
Synonyms: pd 150606, 3-(4-Iodophenyl)-2-mercapto-(Z)-2-propenoic acid, PD-150606, CHEMBL366254, CHEBI:417953, (2Z)-3-(4-iodophenyl)-2-mercapto-2-Propenoic acid

Molecular Formula:	C₉H₇IO₂S	Molecular Weight:	306.120150 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	3

InChIKey: DJCVSFWGKYHMKH-YVMONPNESA-N

• 2-PROPANONE, 1-(3-ETHYL-5-METHOXY-2(3H)-BENZOTHIAZOLYLIDENE)-, (1Z)-

IUPAC Name: 1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one | CAS Registry Number: 719277-26-6
Synonyms: 300801-52-9, AC1LDH4A, SureCN2977830, (1Z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2(3H)-ylidene)propan-2-one, CTK2H3129, CTK8E8952, MCULE-4199431303, 1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one, (1E)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2(3H)-ylidene)propan-2-one, 2-Propanone, 1-(3-ethyl-5-methoxy-2(3H)-benzothiazolylidene)-, (1Z)-

Molecular Formula:	C₁₃H₁₅NO₂S	Molecular Weight:	249.328700 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	4

InChIKey: BGVLELSCIHASRV-UHFFFAOYSA-N

• 4μ8C

IUPAC Name: 7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde | CAS Registry Number: 14003-96-4
Synonyms: 7-hydroxy-4-methyl-2-oxo-2H-chromene-8-carbaldehyde, 2H-1-Benzopyran-8-carboxaldehyde, 7-hydroxy-4-methyl-2-oxo-, AGN-PC-00K5FT, CHEMBL272357, CTK0B7271, MolPort-006-067-455, ALBB-006719, SBB048329, STK504078, ZINC29131676, AKOS000265727, AG-A-91948, MCULE-3171875173, BB 0256929, 7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde, 48C

Molecular Formula:	C₁₁H₈O₄	Molecular Weight:	204.178820 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	4

InChIKey: RTHHSXOVIJWFQP-UHFFFAOYSA-N

• 9H-FLUORENE-2,7-DICARBOXAMIDE, 9-OXO-N,N'-BIS(3-PHENYLPROPYL)-

IUPAC Name: 9-oxo-2-N,7-N-bis(3-phenylpropyl)fluorene-2,7-dicarboxamide | CAS Registry Number: 443794-40-9
Synonyms: SureCN4158879, CTK1C7933, DNC001000, N-bis-(3-phenyl-propyl)9-oxo-fluorene-2,7-diamide, 9H-Fluorene-2,7-dicarboxamide, 9-oxo-N,N'-bis(3-phenylpropyl)-

Molecular Formula:	C₃₃H₃₀N₂O₃	Molecular Weight:	502.602900 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	3

InChIKey: OKGPGSVMCACUID-UHFFFAOYSA-N

• 6-Fluoro-N-(4-fluorobenzyl)quinazolin-4-amine

IUPAC Name: 6-fluoro-N-[(4-fluorophenyl)methyl]quinazolin-4-amine | CAS Registry Number: 1262888-28-7
Synonyms: Spautin 1, MLS006010730, SCHEMBL1068401, CHEMBL2391504, MolPort-008-958-388, AKOS016367939, MCULE-4088585655, NCGC00263555-02, AK161228, SMR004701692, AJ-104140, ST24045383, 6-Fluoro-N-[(4-Fluorophenyl)methyl]-4-quinazolinamine

Molecular Formula:	C₁₅H₁₁F₂N₃	Molecular Weight:	271.264746 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	5

InChIKey: AWIVHRPYFSSVOG-UHFFFAOYSA-N

• (Z)-1-[2-(2-aminoethyl)-N-(2-ammonioethyl)amino]diazen-1-ium-1,2-diolate

IUPAC Name: N-[bis(2-aminoethyl)amino]-N-hydroxynitrous amide | CAS Registry Number: 146724-94-9
Synonyms: DETA NONOate, noc-18, DETA-NONOate, AEED/NO, NOC 18, A5581_SIGMA, CID1606, MolPort-003-847-966, MolPort-003-940-215, NSC653048, AIDS140616, AIDS-140616, 2,2'-(Hydroxynitrosohydrazino)bis-ethanamine, LS-65055, NCI60_018573, 1,1-bis(2-aminoethyl)-2-hydroxy-3-oxotriazane, 1,1-Bis(2-aminoethyl)-3-hydroxytriazane 2-oxide, 3,3-bis(Aminoethyl)-1-hydroxy-2-oxo-1-triazene, C093285, 1-Hydroxy-2-oxo-3,3-bis(3-aminoethyl)-1-triazene

Molecular Formula:	C₄H₁₃N₅O₂	Molecular Weight:	163.178320 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	7

InChIKey: HMRRJTFDJAVRMR-UHFFFAOYSA-N

• 7α-Hydroxycholesterol

IUPAC Name: (3S,7S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol | CAS Registry Number: 566-26-7
Synonyms: 7alpha-Cholesterol, 7alpha-Hydroxycholesterol, 7beta-Hydroxycholesterol, 7alpha-hydroxy-cholesterol, 7-alpha-Hydroxycholesterol, Cholest-5-ene-3beta,7alpha-diol, 5-cholesten-3beta,7alpha-diol, CHEBI:17500, Cholest-5-en-3beta,7alpha-diol, CPD-266, CID107722, LMST01010013, ZINC04096158, Cholest-5-ene-3,7-diol, (3beta,7alpha)-, C03594

Molecular Formula:	C₂₇H₄₆O₂	Molecular Weight:	402.652940 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	2

InChIKey: OYXZMSRRJOYLLO-RVOWOUOISA-N

• (E)-Cardamonin

IUPAC Name: (E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenylprop-2-en-1-one | CAS Registry Number: 19309-14-9
Synonyms: Cardamonin, MLS000876992, MEGxp0_000534, ACon1_000221, CHEBI:449910, AIDS345183, AIDS-345183, CID641785, LMPK12120245, ZINC04716487, 2'4'-Dihydroxy-6'-methoxy-chalcone, NCGC00180767-01, SMR000440601, 2-Propen-1-one, 1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenyl-, (2E)-, BRD-K61559475-001-01-0, 1-(2\',4\'-Dihydroxy-6\'-methoxy-phenyl)-3-phenyl-propenone, (2E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenylprop-2-en-1-one, (E)-1-(2,4-Dihydroxy-6-methoxyphenyl)-3-phenyl-2-propen-1-one, (E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenylprop-2-en-1-one, InChI=1/C16H14O4/c1-20-15-10-12(17)9-14(19)16(15)13(18)8-7-11-5-3-2-4-6-11/h2-10,17,19H,1H3/b8-7

Molecular Formula:	C₁₆H₁₄O₄	Molecular Weight:	270.279960 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	4

InChIKey: NYSZJNUIVUBQMM-BQYQJAHWSA-N

• 5-[(2R)-2-([(2R)-2-(3-CHLOROPHENYL)-2-HYDROXYETHYL]AMINO)PROPYL]-1,3-BENZODIOXOLE-2,2-DICARBOXYLATE DISODIUM

IUPAC Name: sodium;5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate | CAS Registry Number: 151126-84-0
Synonyms: CL 316243 disodium salt, CTK8E7229

Molecular Formula:	C₂₀H₁₈ClNNaO₇-	Molecular Weight:	442.802189 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	8

InChIKey: DBEDHSNRCKDNPA-UHFFFAOYSA-L

• 20(S)-Hydroxycholesterol

IUPAC Name: (3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol | CAS Registry Number: 516-72-3
Synonyms: 20-hydroxycholesterol, 20alpha-Hydroxycholesterol, CID440711, LMST01010211, DB04704, (3BETA,20R)-CHOLEST-5-ENE-3,20-DIOL, C05500, HC2, (3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Molecular Formula:	C₂₇H₄₆O₂	Molecular Weight:	402.652940 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	2

InChIKey: MCKLJFJEQRYRQT-MGNSQDQZSA-N