(1-methyl-1H-imidazol-2-yl)methanamine

• ChemBase ID: 24545
• Molecular Formular: C5H9N3
• Molecular Mass: 111.14506
• Monoisotopic Mass: 111.0796473
• SMILES: c1(n(ccn1)C)CN
• Canonical SMILES: NCc1nccn1C
• InChI: InChI=1S/C5H9N3/c1-8-3-2-7-5(8)4-6/h2-3H,4,6H2,1H3
• InChIKey: PZSMLGOAJXSDMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-imidazol-2-yl)methanamine
• IUPAC Traditional name: (1-methylimidazol-2-yl)methanamine
• Synonyms: (1-methyl-1H-imidazol-2-yl)methanamine; (1-Methyl-1H-imidazol-2-yl)methylamine; 1-(1-methyl-1H-imidazol-2-yl)methanamine

Database IDs

• CAS Number: 124312-73-8
• MDL Number: MFCD06660876
• PubChem SID: 160987852
• PubChem CID: 533842

CALCULATED PROPERTIES

• LogD (pH = 5.5): -3.158486
• LogD (pH = 7.4): -1.5157255
• Log P: -0.7226133
• Molar Refractivity: 31.7099 cm^3
• Polarizability: 12.266291 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.061

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%