1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase编号: 12533
• 分子式: C13H14N2O2
• 平均质量: 230.26246
• 单一同位素质量: 230.1055277
• SMILES: c12c3c([nH]c1C(NC(C2)C(=O)O)C)cccc3
• Canonical SMILES: OC(=O)C1NC(C)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17)
• InChIKey: ZUPHXNBLQCSEIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC传统名: 1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• 别名: 1-甲基-1,2,3,4-四氢-β-咔啉-3-羧酸; 1,2,3,4-四氢哈尔满-3-羧酸; 1-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid; 1-Methyl-2,3,4,9-tetrahydro-1H-1-carboline-3-carboxylic acid; 1-Methyl-1,2,3,4-Tetrahydropyrido[3,4-b]indole-3-carboxylic acid; NSC 26225; 1-Methyl-1,2,3,4-tetrahydro-β-carboline-3-carboxylic acid; 1,2,3,4-Tetrahydroharmane-3-carboxylic acid

登记号

• CAS号: 5470-37-1
• MDL号: MFCD00022199
• PubChem SID: 24895402; 160975840
• PubChem CID: 73530

理论计算性质

• Acid pKa: 2.0252907
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.7721173
• LogD (pH = 7.4): -0.780085
• Log P: -0.77225995
• 摩尔折射率: 63.8283 cm^3
• 极化性: 26.043362 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 2.009

安全信息

• 保存注意事项: IRRITANT
• 德国WGK号: 3
• TSCA收录: false
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: 95+%
• Empirical Formula (Hill Notation): C13H14N2O2

详细说明

Sigma Aldrich - H0500

Biochem/physiol Actions
在与 L-色氨酸摄取相关的嗜酸性粒细胞增多-肌痛综合征中存在牵连。
Application
Reactant involved in synthesis of molecules for biological studies including:
• Cytotoxicity and insecticidal activities of harmine derivatives1
• Isoquinolines, β-carbolines, and 3-deazapurines via oxidative decarboxylation2
• Cytotoxic evaluation of 1,3-di- and 1,3,9-trisubstituted β-carbolines3