1-methyl-1H-imidazole-4-carboxylic acid

• ChemBase ID: 52850
• Molecular Formular: C5H6N2O2
• Molecular Mass: 126.11334
• Monoisotopic Mass: 126.04292744
• SMILES: c1c(ncn1C)C(=O)O
• Canonical SMILES: Cn1cc(nc1)C(=O)O
• InChI: InChI=1S/C5H6N2O2/c1-7-2-4(5(8)9)6-3-7/h2-3H,1H3,(H,8,9)
• InChIKey: WZTRQGJMMHMFGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-imidazole-4-carboxylic acid
• IUPAC Traditional name: 1-methylimidazole-4-carboxylic acid
• Synonyms: 1-Methyl-1H-imidazole-4-carboxylic acid; 1-Methylimidazole-4-carboxylic acid; 1-甲基咪唑-4-羧酸

Database IDs

• CAS Number: 41716-18-1
• MDL Number: MFCD02179560
• PubChem SID: 162057613
• PubChem CID: 541509

CALCULATED PROPERTIES

• Acid pKa: 1.2343
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2744689
• LogD (pH = 7.4): -2.5285804
• Log P: -1.1549283
• Molar Refractivity: 30.7937 cm^3
• Polarizability: 11.341733 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C; 241-243°C; 248-252 °C (D)
• Hydrophobicity(logP): 0.481

Safety Information

• Storage Warning: Hygroscopic; IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 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; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C5H6N2O2

DETAILS

Sigma Aldrich - 679720

Packaging
500 mg in glass bottle