3-(bromomethyl)-5-methyladamantane-1-carboxylic acid

• ChemBase编号: 80317
• 分子式: C13H19BrO2
• 平均质量: 287.19276
• 单一同位素质量: 286.05684185
• SMILES: O=C(C12CC3(C)CC(C1)CC(C2)(C3)CBr)O
• Canonical SMILES: BrCC12CC3CC(C1)(C)CC(C2)(C3)C(=O)O
• InChI: InChI=1S/C13H19BrO2/c1-11-2-9-3-12(5-11,8-14)7-13(4-9,6-11)10(15)16/h9H,2-8H2,1H3,(H,15,16)
• InChIKey: GRZLSJBTOLRGFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(bromomethyl)-5-methyladamantane-1-carboxylic acid
• IUPAC传统名: 3-(bromomethyl)-5-methyladamantane-1-carboxylic acid
• 别名: 3-(bromomethyl)-5-methyl-1-adamantanecarboxylic acid

登记号

• MDL号: MFCD01790055
• PubChem SID: 162067437
• PubChem CID: 2776008

理论计算性质

• Acid pKa: 3.9484706
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6801735
• LogD (pH = 7.4): 0.05131045
• Log P: 3.2391865
• 摩尔折射率: 65.1477 cm^3
• 极化性: 25.749254 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true