(1-methyl-1H-imidazol-4-yl)methanamine

• ChemBase ID: 75949
• Molecular Formular: C5H9N3
• Molecular Mass: 111.14506
• Monoisotopic Mass: 111.0796473
• SMILES: n1(cc(nc1)CN)C
• Canonical SMILES: Cn1cc(nc1)CN
• InChI: InChI=1S/C5H9N3/c1-8-3-5(2-6)7-4-8/h3-4H,2,6H2,1H3
• InChIKey: YSEAGFBRAQOCFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-imidazol-4-yl)methanamine
• IUPAC Traditional name: (1-methylimidazol-4-yl)methanamine
• Synonyms: (1-methyl-1H-imidazol-4-yl)methylamine; (1-Methyl-1H-imidazol-4-yl)methylamine; 4-(Aminomethyl)-1-methyl-1H-imidazole 97%; (1-Methyl-1H-imidazol-4-yl)methanamine

Database IDs

• CAS Number: 486414-83-9
• MDL Number: MFCD06411536
• PubChem SID: 162040867
• PubChem CID: 2795114

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.4277956
• LogD (pH = 7.4): -1.8875661
• Log P: -0.71430784
• Molar Refractivity: 31.8607 cm^3
• Polarizability: 12.265514 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 104-108°C/0.2mm

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%; 95+%; 98%