AG0012YY

137234-63-0 | (2R,3S/2S,3R)-2-(2,4-Difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1h-1,2,4-triazol-1-yl)butan-2-ol

AG0012YY

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CAS Number	137234-63-0
Catalog Number	AG0012YY(AGN-PC-0PLCND)
Chemical Name	(2R,3S/2S,3R)-2-(2,4-Difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1h-1,2,4-triazol-1-yl)butan-2-ol
IUPAC Name	(2S,3R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
InChI	InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m1/s1
InChI Key	BCEHBSKCWLPMDN-HWPZZCPQSA-N
MDL Number	MFCD09263753
Molecular Formula	C16H14F3N5O
Molecular Weight	349.3105
SMILES	C[C@@H]([C@](C1=C(F)C=C(F)C=C1)(CN1N=CN=C1)O)C1=C(F)C=NC=N1
UNII	1Y58LNV43M
Synonyms	ent-Voriconazole, 137234-63-0, (2S,3R)-2-(2,4-Difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol, 188416-29-7, UNII-1Y58LNV43M, 1Y58LNV43M, 4-Pyrimidineethanol, alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-, (alphaS,betaR)-, Voriconazole related compound B, (2R,3S/2S,3R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol, Voriconazole enantiomer, (2S,3R)-rel-2-(2,4-Difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol, Voriconazole specified impurity D [EP], Voriconazole related compound B RS [USP], ZINC842, SCHEMBL371715, Jsp003733, CTK8E9204, DTXSID60160114, BCEHBSKCWLPMDN-HWPZZCPQSA-N, BCP11125, AC-8178, ACN-036097, KS-00000L06, AJ-07924, AK119804, DS-11148, AX8245220, RT-012474, FT-0675849, UNII-USG4B1CD29 component BCEHBSKCWLPMDN-HWPZZCPQSA-N, (|AS,|AR)-|A-(2,4-Difluorophenyl)-5-fluoro-|A-methyl-|A-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol, (2R,3S/2S,3R)-2-(2,4-difluorophenyl)-3-(5-fluoro-4-pyrimidinyl)-1-(1H-1,2,4-triazol-1-yl)-2-butanol, (2R,3S/2S,3R)-2-(2,4-Difluorophenyl)-3-(5-fluoro-4-pyriMidinyl)-1-(1H-1,2,4-triazol-1-yl)-2-butanol (RaceMic Voriconazole), (2R,3S/2S,3R)-2-(2,4-Difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol- 1-yl)butan-2-ol, (2S,3R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butane-2-ol, [S-(R*,S*)]-|A-(2,4-Difluorophenyl)-5-fluoro-|A-methyl-|A-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol, (+/-)-Voriconazole, Voriconazole USP RC B, Voriconazole, (+/-)-, UNII-USG4B1CD29, Voriconazole related compound A, Voriconazole related compound A RS [USP], 182230-43-9, 4-Pyrimidineethanol, alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-, (alphaR,betaS)-rel-,

Complexity	448
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Exact Mass	349.115g/mol
Formal Charge	0
Heavy Atom Count	25
Hydrogen Bond Acceptor Count	8
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	349.317g/mol
Monoisotopic Mass	349.115g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	76.7A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.5

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	\N
Hazard statements	H302-H315-H319-H335
Packing Group	\N
Precautionary statements	P261-P305+P351+P338
UN Code	\N

Certificate of Analysis

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