Basic information
- Name:
4-Pyrimidineethanol,6-chloro-a-(2,4-difluorophenyl)-5-fluoro-b-methyl-a-(1H-1,2,4-triazol-1-ylmethyl)-,(aR,bS)-rel-
- Superlist Name:
- (trans)-6-Chloro-alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol
- CAS No.:
137234-75-4
- Molecular Structure:
- Formula:
- C16H13ClF3N5O
- Molecular Weight:
- 383.76
- Synonyms:
- 4-Pyrimidineethanol,6-chloro-a-(2,4-difluorophenyl)-5-fluoro-b-methyl-a-(1H-1,2,4-triazol-1-ylmethyl)-,(R*,S*)-;(trans)-6-chloro-alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha-(1h-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol;
- Density:
- 1.511 g/cm3
- Boiling Point:
- 529.851 °C at 760 mmHg
- Flash Point:
- 274.244 °C
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Specification
The CAS register number of (trans)-6-Chloro-alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol is 137234-75-4. It also can be called as 4-Pyrimidineethanol,6-chloro-a-(2,4-difluorophenyl)-5-fluoro-b-methyl-a-(1H-1,2,4-triazol-1-ylmethyl)-,(aR,bS)-rel- and the systematic name about this chemical is 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol. The molecular formula about this chemical is C16H13ClF3N5O and molecular weight is 383.76. It belongs to the (intermediate of voriconazole).
Physical properties about (trans)-6-Chloro-alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol are: (1)ACD/LogP: 1.60; (2)ACD/LogD (pH 5.5): 2; (3)ACD/LogD (pH 7.4): 2; (4)ACD/BCF (pH 5.5): 15; (5)ACD/BCF (pH 7.4): 15; (6)ACD/KOC (pH 5.5): 238; (7)ACD/KOC (pH 7.4): 239; (8)#H bond acceptors: 6; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 76.72Å2; (12)Index of Refraction: 1.629; (13)Molar Refractivity: 90.221 cm3; (14)Molar Volume: 254.005 cm3; (15)Polarizability: 35.766x10-24cm3; (16)Surface Tension: 46.504 dyne/cm; (17)Enthalpy of Vaporization: 84.735 kJ/mol; (18)Boiling Point: 529.851 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: Fc1c(Cl)ncnc1C(C(O)(c2ccc(F)cc2F)Cn3ncnc3)C
(2)InChI: InChI=1/C16H13ClF3N5O/c1-9(14-13(20)15(17)23-7-22-14)16(26,5-25-8-21-6-24-25)11-3-2-10(18)4-12(11)19/h2-4,6-9,26H,5H2,1H3
(3)InChIKey: BQDLXFABVRRDFU-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C16H13ClF3N5O/c1-9(14-13(20)15(17)23-7-22-14)16(26,5-25-8-21-6-24-25)11-3-2-10(18)4-12(11)19/h2-4,6-9,26H,5H2,1H3
(5)Std. InChIKey: BQDLXFABVRRDFU-UHFFFAOYSA-N
