1,2,3,4-tetrahydroisoquinolin-5-ol; acetic acid

• ChemBase编号: 178370
• 分子式: C11H15NO3
• 平均质量: 209.2417
• 单一同位素质量: 209.10519335
• SMILES: c1ccc2c(c1O)CCNC2.CC(=O)O
• Canonical SMILES: Oc1cccc2c1CCNC2.CC(=O)O
• InChI: InChI=1S/C9H11NO.C2H4O2/c11-9-3-1-2-7-6-10-5-4-8(7)9;1-2(3)4/h1-3,10-11H,4-6H2;1H3,(H,3,4)
• InChIKey: LQRPTVFLMBNENH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2,3,4-tetrahydroisoquinolin-5-ol; acetic acid
• IUPAC传统名: 1,2,3,4-tetrahydroisoquinolin-5-ol; acetic acid
• 别名: 5-Hydroxy-1,2,3,4-tetrahydroisoquinoline Acetate; 1,2,3,4-Tetrahydro-5-isoquinolinol Acetate; 1,2,3,4-Tetrahydro-5-isoquinolinol Acetate

登记号

• CAS号: 164653-60-5
• PubChem SID: 164234280
• PubChem CID: 42614621

理论计算性质

• Acid pKa: 9.791829
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.7417735
• LogD (pH = 7.4): -0.23477267
• Log P: 0.8981779
• 摩尔折射率: 44.5965 cm^3
• 极化性: 17.176538 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Ethanol; Methanol; Water
• 外观: Tan Powder

详细说明

Toronto Research Chemicals - T293830

Used in the preparation of pyridopyrimidines as therapeutic modulators of GPR119 activity.