(4-chloro-3-fluorophenyl)(5-methyl-1,2,4-oxadiazol-3-yl)methanamine hydrochloride

• ChemBase编号: 245377
• 分子式: C10H10Cl2FN3O
• 平均质量: 278.1103032
• 单一同位素质量: 277.01849554
• SMILES: c1(nc(on1)C)C(c1cc(c(cc1)Cl)F)N.Cl
• Canonical SMILES: Cc1onc(n1)C(c1ccc(c(c1)F)Cl)N.Cl
• InChI: InChI=1S/C10H9ClFN3O.ClH/c1-5-14-10(15-16-5)9(13)6-2-3-7(11)8(12)4-6;/h2-4,9H,13H2,1H3;1H
• InChIKey: ACLAWZPAVIFHBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-chloro-3-fluorophenyl)(5-methyl-1,2,4-oxadiazol-3-yl)methanamine hydrochloride
• IUPAC传统名: (4-chloro-3-fluorophenyl)(5-methyl-1,2,4-oxadiazol-3-yl)methanamine hydrochloride
• 别名: (4-chloro-3-fluorophenyl)(5-methyl-1,2,4-oxadiazol-3-yl)methanamine hydrochloride

登记号

• MDL号: MFCD23144051
• PubChem SID: 164301287
• PubChem CID: 71757700

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7976404
• LogD (pH = 7.4): 2.0945942
• Log P: 2.215858
• 摩尔折射率: 58.478 cm^3
• 极化性: 21.841806 Å^3
• 极化表面积: 64.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 201 - 203°C
• 疏水性(logP): 0.919

产品相关信息

• 纯度: 95%