1H-pyrrole-2-carboxylic acid

• ChemBase ID: 69497
• Molecular Formular: C5H5NO2
• Molecular Mass: 111.0987
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: minalin; pyrrole-2-carboxylic acid
• Synonyms: 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; 吡咯-2-羧酸; 吡咯-2-甲酸

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 3.6158416
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2493597
• LogD (pH = 7.4): -2.7067316
• Log P: 0.63071394
• Molar Refractivity: 27.9505 cm^3
• Polarizability: 10.418369 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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

Safety Information

• Storage Condition: 2-8°C, Desiccate
• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

MP Biomedicals - 05203202

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02156468

Purity: >98%

Sigma Aldrich - P73609

Packaging
1, 5 g in glass bottle
Application
Employed in the synthesis of cholecystokinin antagonists,1 benzopyran antihypertensives,2 and azepinediones.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.