1H-indole-2-carboxylic acid

• ChemBase编号: 13653
• 分子式: C9H7NO2
• 平均质量: 161.15738
• 单一同位素质量: 161.04767847
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C9H7NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12)
• InChIKey: HCUARRIEZVDMPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1H-indole-2-carboxylic acid
• IUPAC传统名: indole-2-carboxylic acid
• 别名: 2-羧基吲哚; 吲哚-2-羧酸; 2-Indolylformic acid; NSC 16598; Indole-2-carboxylic acid; 1H-Indole-2-carboxylic acid; Indole-2-carboxylic acid; 2-Carboxyindole; N-p-Chlorobenzyl-N',N'-dimethyl-N-[2-pyridyl]lethylenediamine; CHLOROPYRAMINE; INDOLE-2-CARBOXLIC ACID

登记号

• CAS号: 1477-50-5; 6170-42-9
• EC号: 216-030-4; 228-216-2
• MDL号: MFCD00005611
• Beilstein号: 124132
• PubChem SID: 160976960; 24895981
• PubChem CID: 72899

理论计算性质

• Acid pKa: 3.5999553
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.24580903
• LogD (pH = 7.4): -1.693461
• Log P: 1.6495918
• 摩尔折射率: 44.2782 cm^3
• 极化性: 17.864708 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

• 溶解度: Clear Yellow Solution 5% in Ethanol
• 外观: Yellow Crystalline Powder
• 熔点: 172-174; 202-206 °C(lit.); 203-206°C; 204-206°C; 204-209 °C; 205-208°C; ca 205°C dec.

安全信息

• 保存条件: 2-8°C; Room Temperature (15-30°C)
• 保存注意事项: IRRITANT; Irritant
• RTECS编号: NK7882812
• 欧盟危险性物质标志: X
• 德国WGK号: 3
• 危险公开号: 21/22-36/37/38
• 安全公开号: 26-36/37
• TSCA收录: false; 否
• GHS危险品标识: GHS06
• GHS危险声明: H301-H311-H315-H319-H335
• GHS警示性声明: P261-P301+P310-P305+P351+P338-P361-P405-P501A
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

药理学性质

• 相关基因信息: human ... SRD5A1(6715)rat ... Grin2a(24409)

产品相关信息

• 纯度: ~99%; ≥98.0% (T); 97%; 98%; 98+%
• 级别: purum
• 燃烧残渣: ≤0.05%
• Empirical Formula (Hill Notation): C9H7NO2
• 分类: Genuine Natural Compounds

详细说明

MP Biomedicals - 05204705

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02151321

Crystalline
Purity: ~99%

MP Biomedicals - 02154974

(N-p-Chlorobenzyl-N',N'-dimethyl- N-[2-pyridyl]lethylenediamine) Hydrochloride

Sigma Aldrich - 57220

Application

• Reactant for total synthesis of (±)-dibromophakellin and analogs1
• Reactant for synthesis of the pyrrolizidine alkaloid (±)-trachelanthamidine2
• Reactant for stereoselective preparation of renieramycin G analogs3
• Reactant for preparation of spirooxoindolepyrrolidines via reduction of indole-2-carboxylic acid followed by oxidation, condensation, reduction, amidation and Kharasch radical cyclization4
• Reactant for Pd-catalyzed cyclization5
• Reactant for preparation of N,N′-(pentane)diylbis[indolecarboxamide] and N,N′-[phenylenebis(methylene)]bis[indolecarboxamide] derivatives6

Sigma Aldrich - I5109

包装
10, 50 g in poly bottle
5 g in glass bottle
Application

• Reactant for total synthesis of (±)-dibromophakellin and analogs1
• Reactant for synthesis of the pyrrolizidine alkaloid (±)-trachelanthamidine2
• Reactant for stereoselective preparation of renieramycin G analogs3
• Reactant for preparation of spirooxoindolepyrrolidines via reduction of indole-2-carboxylic acid followed by oxidation, condensation, reduction, amidation and Kharasch radical cyclization4
• Reactant for Pd-catalyzed cyclization5
• Reactant for preparation of N,N′-(pentane)diylbis[indolecarboxamide] and N,N′-[phenylenebis(methylene)]bis[indolecarboxamide] derivatives6