CAS No.187949-02-6,Albaconazole Suppliers

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Basic Information

Molecular Structure:
CAS No.:	187949-02-6
Name:	Albaconazole
Article Data:	1

Formula:	C₂₀H₁₆ClF₂N₅O₂
Molecular Weight:	431.829
Synonyms:	4(3H)-Quinazolinone,7-chloro-3-[2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl]-,[R-(R,R)]-;(1R,2R)-7-Chloro-3-[2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl]quinazolin-4(3H)-one;Albaconazole;UR 9825;7-Chloro-3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]quinazolin-4-one;
Density:	1.48 g/cm³
Melting Point:	124-126°C
Boiling Point:	658.9 °C at 760 mmHg
Flash Point:	352.3 °C

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Specification

The CAS register number of Albaconazole is 187949-02-6. It also can be called as 4(3H)-Quinazolinone,7-chloro-3-[(1R,2R)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl]- and the IUPAC name about this chemical is 7-chloro-3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]quinazolin-4-one. The molecular formula about this chemical is C₂₀H₁₆ClF₂N₅O₂and molecular weight is 431.82. This chemical is an antifungal agent as neuroprotectant. Classification code about this chemical are Antifungal and Treatment of fungal infections.

Physical properties about Albaconazole are: (1)ACD/LogP: 3.00; (2)#H bond acceptors: 7; (3)#H bond donors: 1; (4)#Freely Rotating Bonds: 6; (5)Polar Surface Area: 72.61Å²; (6)Index of Refraction: 1.666; (7)Molar Refractivity: 107.99 cm³; (8)Molar Volume: 290.1 cm³; (9)Polarizability: 42.81x10^-24cm³; (10)Surface Tension: 52.9 dyne/cm; (11)Enthalpy of Vaporization: 101.9 kJ/mol; (12)Boiling Point: 658.9 °C at 760 mmHg; (13)Vapour Pressure: 2.94E-18 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Fc1ccc(c(F)c1)[C@](O)([C@H](N3\C=N/c2cc(Cl)ccc2C3=O)C)Cn4ncnc4
(2)InChI: InChI=1/C20H16ClF2N5O2/c1-12(28-11-25-18-6-13(21)2-4-15(18)19(28)29)20(30,8-27-10-24-9-26-27)16-5-3-14(22)7-17(16)23/h2-7,9-12,30H,8H2,1H3/t12-,20-/m1/s1
(3)InChIKey: UHIXWHUVLCAJQL-MPBGBICIBS
(4)Std. InChI: InChI=1S/C20H16ClF2N5O2/c1-12(28-11-25-18-6-13(21)2-4-15(18)19(28)29)20(30,8-27-10-24-9-26-27)16-5-3-14(22)7-17(16)23/h2-7,9-12,30H,8H2,1H3/t12-,20-/m1/s1
(5)Std. InChIKey: UHIXWHUVLCAJQL-MPBGBICISA-N