1H-indole-3-carboxylic acid

• ChemBase编号: 13654
• 分子式: C9H7NO2
• 平均质量: 161.15738
• 单一同位素质量: 161.04767847
• SMILES: c1ccc2c(c1)[nH]cc2C(=O)O
• Canonical SMILES: OC(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
• InChIKey: KMAKOBLIOCQGJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1H-indole-3-carboxylic acid
• IUPAC传统名: indole-3-carboxylic acid; indole - 3 carboxylic acid
• 别名: 吲哚-3-羧酸; 1H-indole-3-carboxylic acid; β-Indolylcarboxylic acid; 3-Carboxyindole; 3-Indole formic acid; 3-Indolylcarboxylic acid; Indole-β-carboxylic acid; Indole-3-carboxylic acid; Indole-3-carboxylic acid; 1H-Indole-3-carboxylic acid 98%

登记号

• CAS号: 771-50-6
• EC号: 212-231-6
• MDL号: MFCD00005624
• Beilstein号: 129435
• PubChem SID: 24857174; 24874791; 160976961
• PubChem CID: 69867

理论计算性质

• Acid pKa: 3.5201821
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.24267265
• LogD (pH = 7.4): -1.6396687
• Log P: 1.7295908
• 摩尔折射率: 44.4007 cm^3
• 极化性: 17.864368 Å^3
• 极化表面积: 53.09 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

• 外观: Powder
• 熔点: 232 - 234°C; 232-234 °C (dec.)(lit.); 232-239(dec.)°C; ca 239°C(dec); ca 239°C dec.
• 分配系数: 1.949
• 疏水性(logP): 2.131

安全信息

• 保存条件: Room Temperature (15-30°C)
• 保存注意事项: IRRITANT; Irritant/Light Sensitive/Store under Argon/Keep Cold
• RTECS编号: NK7882892
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥98.0% (T); 95%; 95+%; 97%; 98%; 99%
• 级别: purum; ReagentPlus®
• Empirical Formula (Hill Notation): C9H7NO2
• 分类: Genuine Natural Compounds

详细说明

Sigma Aldrich - 284734

包装
1, 5 g in glass bottle
Application
Reactant for preparation of:
• Anticancer agents1
• Derivatives of amino acids and peptides2
• Serotonin 5-HT4 receptor antagonists3
• Primary acylureas4
• Inhibitors of Gli1-mediated transcription in the Hedgehog pathway5
• Serotonin 5-HT6 antagonists6
• Very Late Antigen-4 (VLA-4) sntagonists7
• EphB3 receptor tyrosine kinase inhibitors8
• Potential Therapeutic Agent for Alzheimer′s Disease9
• Vinyl ester pseudotripeptide proteasome inhibitors10
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC

Sigma Aldrich - 57225

Application
Reactant for preparation of:
• Anticancer agents1
• Derivatives of amino acids and peptides2
• Serotonin 5-HT4 receptor antagonists3
• Primary acylureas4
• Inhibitors of Gli1-mediated transcription in the Hedgehog pathway5
• Serotonin 5-HT6 antagonists6
• Very Late Antigen-4 (VLA-4) sntagonists7
• EphB3 receptor tyrosine kinase inhibitors8
• Potential Therapeutic Agent for Alzheimer′s Disease9
• Vinyl ester pseudotripeptide proteasome inhibitors10