1-methyl-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 53120
• Molecular Formular: C6H7NO2
• Molecular Mass: 125.12528
• Monoisotopic Mass: 125.04767847
• SMILES: c1ccc(n1C)C(=O)O
• Canonical SMILES: OC(=O)c1cccn1C
• InChI: InChI=1S/C6H7NO2/c1-7-4-2-3-5(7)6(8)9/h2-4H,1H3,(H,8,9)
• InChIKey: ILAOVOOZLVGAJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 1-methylpyrrole-2-carboxylic acid
• Synonyms: 1-Methyl-1H-pyrrole-2-carboxylic acid; 2-Carboxy-1-methyl-1H-pyrrole; 1-Methyl-2-pyrrolecarboxylic acid; 1-Methyl-2-pyrrolecarboxylic acid; 1-Methylpyrrole-2-carboxylic acid; 1-甲基-2-吡咯羧酸; 1-甲基吡咯-2-羧酸

Database IDs

• CAS Number: 6973-60-0
• EC Number: 230-217-8
• MDL Number: MFCD00003088
• Beilstein Number: 115703
• PubChem SID: 162057883; 24849288; 24885882
• PubChem CID: 81453

CALCULATED PROPERTIES

• Acid pKa: 3.40315
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2301714
• LogD (pH = 7.4): -2.5477273
• Log P: 0.85439
• Molar Refractivity: 32.8472 cm^3
• Polarizability: 12.165926 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131-138°C; 133-137 °C; 135-138°C; 136-138 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (T); 97%; 98%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C6H7NO2

DETAILS

Sigma Aldrich - 153141

Packaging
25 g in poly bottle
5 g in glass bottle