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

• ChemBase编号: 23922
• 分子式: C13H18ClNO4
• 平均质量: 287.73932
• 单一同位素质量: 287.09243574
• SMILES: c12c(cc(c(c1)OC)OC)CCN(C2)CC(=O)O.Cl
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)CC(=O)O.Cl
• InChI: InChI=1S/C13H17NO4.ClH/c1-17-11-5-9-3-4-14(8-13(15)16)7-10(9)6-12(11)18-2;/h5-6H,3-4,7-8H2,1-2H3,(H,15,16);1H
• InChIKey: YPSSUVPJEQZZBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)acetic acid hydrochloride
• IUPAC传统名: (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid hydrochloride
• 别名: 2-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)acetic acid hydrochloride; 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)acetic acid hydrochloride; (6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-acetic acid hydrochloride

登记号

• MDL号: MFCD09997546
• PubChem SID: 160987229
• PubChem CID: 45599134

理论计算性质

• Acid pKa: 1.0642655
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.607855
• LogD (pH = 7.4): -1.6546618
• Log P: -1.607443
• 摩尔折射率: 66.9213 cm^3
• 极化性: 25.82828 Å^3
• 极化表面积: 59.0 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): -0.777

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%
• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds