1-amino-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid hydrate

• ChemBase编号: 310318
• 分子式: C11H15NO3
• 平均质量: 209.2417
• 单一同位素质量: 209.10519335
• SMILES: C1(c2c(CCC1)cccc2)(C(=O)O)N.O
• Canonical SMILES: OC(=O)C1(N)CCCc2c1cccc2.O
• InChI: InChI=1S/C11H13NO2.H2O/c12-11(10(13)14)7-3-5-8-4-1-2-6-9(8)11;/h1-2,4,6H,3,5,7,12H2,(H,13,14);1H2
• InChIKey: AHNWVJZRGNRYQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-amino-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid hydrate
• IUPAC传统名: 1-amino-3,4-dihydro-2H-naphthalene-1-carboxylic acid hydrate
• 别名: 1-amino-1,2,3,4-tetrahydro-1-naphthalenecarboxylic acid hydrate

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.46794048
• LogD (pH = 7.4): -0.47499353
• Log P: -0.46799654
• 摩尔折射率: 52.8376 cm^3
• 极化性: 20.759642 Å^3
• 极化表面积: 63.32 Å^2