1-methyl-1H-imidazole-5-carboxylic acid

• ChemBase ID: 52853
• Molecular Formular: C5H6N2O2
• Molecular Mass: 126.11334
• Monoisotopic Mass: 126.04292744
• SMILES: n1cn(c(c1)C(=O)O)C
• Canonical SMILES: Cn1cncc1C(=O)O
• InChI: InChI=1S/C5H6N2O2/c1-7-3-6-2-4(7)5(8)9/h2-3H,1H3,(H,8,9)
• InChIKey: PBEDVTDUVXFSMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-imidazole-5-carboxylic acid
• IUPAC Traditional name: 3-methylimidazole-4-carboxylic acid
• Synonyms: 5-Carboxy-1-methyl-1H-imidazole; 1-Methyl-1H-imidazole-5-carboxylic acid; 1-Methylimidazole-5-carboxylic acid; 1-甲基-1H-咪唑-5-甲酸

Database IDs

• CAS Number: 41806-40-0
• MDL Number: MFCD00955677
• PubChem SID: 162057616
• PubChem CID: 2773507

CALCULATED PROPERTIES

• Acid pKa: 0.85531145
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1747375
• LogD (pH = 7.4): -1.6559459
• Log P: -1.1634678
• Molar Refractivity: 31.0432 cm^3
• Polarizability: 11.33946 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247-250(dec.)°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• 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

Product Information

• Purity: 95%; 95+%; 97%