1H-pyrrole-2-carboxylic acid

• ChemBase编号: 69497
• 分子式: C5H5NO2
• 平均质量: 111.0987
• 单一同位素质量: 111.03202841
• SMILES: [nH]1c(ccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc[nH]1
• InChI: InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)
• InChIKey: WRHZVMBBRYBTKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1H-pyrrole-2-carboxylic acid
• IUPAC传统名: minalin; pyrrole-2-carboxylic acid
• 别名: 吡咯-2-羧酸; 吡咯-2-甲酸; 2-Carboxy-1H-pyrrole; 1H-Pyrrole-2-carboxylic acid; PYRROLE-2-CARBOXYLIC ACID; 2-CARBOXYPYRROLE; Pyrrole-2-carboxylic acid; Pyrrole-2-carboxylic acid; 2-CARBOXYPYRROLE

登记号

• CAS号: 634-97-9
• EC号: 211-221-9
• MDL号: MFCD00005219
• Beilstein号: 80825
• PubChem SID: 24898843; 24888101; 162035223; 24888100
• PubChem CID: 12473

理论计算性质

• Acid pKa: 3.6158416
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.2493597
• LogD (pH = 7.4): -2.7067316
• Log P: 0.63071394
• 摩尔折射率: 27.9505 cm^3
• 极化性: 10.418369 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

• 熔点: 204-208 °C (dec.)(lit.); 204-208°C; 209-211 °C; 209-211°C; ca 208°C subl.

安全信息

• 保存条件: 2-8°C, Desiccate
• 保存注意事项: IRRITANT; Irritant
• 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: 26-36; 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥98%; ≥97.0% (T); ≥98.0% (T); 95+%; 97%; 98%; 99%
• 级别: purum
• Empirical Formula (Hill Notation): C5H5NO2

详细说明

MP Biomedicals - 05203202

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02156468

Purity: >98%

Sigma Aldrich - P73609

包装
1, 5 g in glass bottle
Application
用于合成缩胆囊肽拮抗剂、1苯并吡喃抗高血压药2和氮杂卓二酮。3
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. P73609.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.