4-cyclopropyl-6-(difluoromethyl)-2-hydroxypyridine-3-carbonitrile

• ChemBase编号: 33826
• 分子式: C10H8F2N2O
• 平均质量: 210.1801264
• 单一同位素质量: 210.06046933
• SMILES: c1(c(cc(nc1O)C(F)F)C1CC1)C#N
• Canonical SMILES: N#Cc1c(O)nc(cc1C1CC1)C(F)F
• InChI: InChI=1S/C10H8F2N2O/c11-9(12)8-3-6(5-1-2-5)7(4-13)10(15)14-8/h3,5,9H,1-2H2,(H,14,15)
• InChIKey: ZZRWYNRJHHTMGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopropyl-6-(difluoromethyl)-2-hydroxypyridine-3-carbonitrile
• IUPAC传统名: 4-cyclopropyl-6-(difluoromethyl)-2-hydroxypyridine-3-carbonitrile
• 别名: 4-Cyclopropyl-6-(difluoromethyl)-2-hydroxynicotinonitrile

登记号

• MDL号: MFCD04967407
• PubChem SID: 160997133
• PubChem CID: 7017241

理论计算性质

• Acid pKa: 9.774846
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2298665
• LogD (pH = 7.4): 2.2280874
• Log P: 2.2298892
• 摩尔折射率: 49.036 cm^3
• 极化性: 18.014326 Å^3
• 极化表面积: 56.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false