3-(1H-indol-3-yl)propanoic acid

• ChemBase编号: 2476
• 分子式: C11H11NO2
• 平均质量: 189.21054
• 单一同位素质量: 189.0789786
• SMILES: C(=O)(O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: OC(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)
• InChIKey: GOLXRNDWAUTYKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-indol-3-yl)propanoic acid
• IUPAC传统名: indole-3-propionic acid; indolylpropionic acid
• 别名: 吲哚-3-丙酸; 3-吲哚丙酸; 3-(3-吲哚基)丙酸; 吲哚丙酸; 吲哚-3-丙酸; 3-(3-Indolyl)propionic acid; 3-Indolepropionic acid; β-N-INDOLEPROPIONIC ACID; NSC 3252; NSC 47831; Indole-3-propionic acid; 3-(3-Indolyl)propanoic acid; Indole-3-propionic acid; IPA; INDOLE-3-PROPIONIC ACID; 3-(1H-indol-3-yl)propanoic acid; Indolylpropionic Acid; 3-Indolepropionic acid

登记号

• CAS号: 830-96-6
• EC号: 212-600-1
• MDL号: MFCD00005660
• Beilstein号: 147733
• PubChem SID: 160965926; 46507621; 24880708; 24880699; 24869058; 24853161
• PubChem CID: 3744

理论计算性质

JChem

• Acid pKa: 4.8029323
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.3783965
• LogD (pH = 7.4): -0.39584807
• Log P: 2.1543248
• 摩尔折射率: 53.0531 cm^3
• 极化性: 21.568123 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.04
• LOG S: -2.42
• 溶解度: 7.27e-01 g/l

分子性质

理化性质

• 外观: light yellow
• 熔点: ~133 °C; 132-135°C; 134-135 °C(lit.); 134-135°C

安全信息

• 保存条件: 0°C
• 保存注意事项: IRRITANT
• RTECS编号: NM1329000
• 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; 是
• 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
• 保存温度: -20°C

产品相关信息

• 纯度: ~99%; ≥97.0% (T); ≥99.0% (T); 95%; 95+%; 98%; 99%
• 级别: PESTANAL®, analytical standard; ReagentPlus®
• 燃烧残渣: ≤0.1%
• Empirical Formula (Hill Notation): C11H11NO2
• 分类: Genuine Natural Compounds

详细说明

MP Biomedicals - 02102048

Crystalline
Light yellow
Purity: ~99%

DrugBank - DB02758

Drug information: experimental

Sigma Aldrich - 57410

包装
100 g in poly bottle
25 g in glass bottle
Application
Reactant for preparation of:
• Fluorescent analogues of strigolactones1
• Anti-tumor agents2
• Melanocortin receptors ligands3
• Immunosuppressive agents4
• Iinhibitors of hepatitis C virus5
• Histamine H4 receptor agonists6
• NR2B/NMDA receptor antagonists7
• CB1 antagonist for the treatment of obesity8
• Antibacterial agents9
• Inhibitor of TGF-β receptor binding10
Biochem/physiol Actions
Studied as an adjunct to improve perfusion after liver transplant.11

Sigma Aldrich - 45534

Biochem/physiol Actions
Studied as an adjunct to improve perfusion after liver transplant.1
法律信息
PESTANAL 注册商标 Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - I3125

Biochem/physiol Actions
Studied as an adjunct to improve perfusion after liver transplant.1

Sigma Aldrich - 57400

Biochem/physiol Actions
Studied as an adjunct to improve perfusion after liver transplant.1

Sigma Aldrich - 220027

包装
1, 10 g in glass bottle
Application
Reactant for preparation of:
• Fluorescent analogues of strigolactones1
• Anti-tumor agents2
• Melanocortin receptors ligands3
• Immunosuppressive agents4
• Iinhibitors of hepatitis C virus5
• Histamine H4 receptor agonists6
• NR2B/NMDA receptor antagonists7
• CB1 Antagonist for the treatment of obesity8
• Antibacterial agents9
• Inhibitor of TGF-β receptor binding10
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC