2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid

• ChemBase编号: 119814
• 分子式: C13H17NO4
• 平均质量: 251.27838
• 单一同位素质量: 251.11575803
• SMILES: c12C(CC(=O)O)NCCc2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2C(NCCc2cc1OC)CC(=O)O
• InChI: InChI=1S/C13H17NO4/c1-17-11-5-8-3-4-14-10(7-13(15)16)9(8)6-12(11)18-2/h5-6,10,14H,3-4,7H2,1-2H3,(H,15,16)
• InChIKey: UEXHGUMUCVTSNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid
• IUPAC传统名: (6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid
• 别名: 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid; (6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid; (6,7-DIMETHOXY-1,2,3,4-TETRAHYDRO-ISOQUINOLIN-1-YL)-ACETIC ACID

登记号

• CAS号: 303094-23-7
• MDL号: MFCD00835612
• PubChem SID: 162108229
• PubChem CID: 2725075

理论计算性质

• Acid pKa: 3.2098737
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4419571
• LogD (pH = 7.4): -1.4471505
• Log P: -1.4408926
• 摩尔折射率: 65.9962 cm^3
• 极化性: 25.827818 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -1.262

产品相关信息

• 纯度: 95%; 98%
• 分类: Derivatives & analogs of Natural Compounds