(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol

• ChemBase编号: 154598
• 分子式: C16H14F3N5O
• 平均质量: 349.3104696
• 单一同位素质量: 349.11504475
• SMILES: C[C@@H](c1c(cncn1)F)[C@](Cn1cncn1)(c1ccc(cc1F)F)O
• Canonical SMILES: Fc1ccc(c(c1)F)[C@]([C@H](c1ncncc1F)C)(Cn1cncn1)O
• 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+/m0/s1
• InChIKey: BCEHBSKCWLPMDN-MGPLVRAMSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol
• IUPAC传统名: voriconazole
• 别名: 2R,3S-2-(2,4-Difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol; UK-109496; Voriconazole; (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol

登记号

• CAS号: 137234-62-9
• MDL号: MFCD00905717
• PubChem SID: 162248736
• PubChem CID: 71616

理论计算性质

• Acid pKa: 12.708208
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8227984
• LogD (pH = 7.4): 1.8230275
• Log P: 1.8230326
• 摩尔折射率: 95.278 cm^3
• 极化性: 30.730742 Å^3
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: >20 mg/mL
• 外观: white powder
• 疏水性(logP): 0.523

安全信息

• RTECS编号: UV9145000
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 61-25-40-48/22-52/53
• 安全公开号: 53-22-36/37-45
• GHS危险品标识: GHS06; GHS08
• GHS警示词: Danger
• GHS危险声明: H301-H351-H361-H373-H412
• GHS警示性声明: P273-P281-P301 + P310
• RID/ADR: UN 2811 6.1/PG 3
• 保存温度: room temp

产品相关信息

• 纯度: ≥98% (HPLC); 95%
• Empirical Formula (Hill Notation): C16H14F3N5O

详细说明

Sigma Aldrich - PZ0005

Legal Information
Sold for research purposes under agreement from Pfizer Inc.
Biochem/physiol Actions
Voriconazole is an antifungal used to treat serious fungal infections. Voriconazole inhibits ergosterol synthesis by inhibiting CYP450-dependent 14-α sterol demethylase resulting in a depletion of ergosterol in fungal cell membranes.