(1-methyl-1H-imidazol-5-yl)methanamine

• ChemBase ID: 77200
• Molecular Formular: C5H9N3
• Molecular Mass: 111.14506
• Monoisotopic Mass: 111.0796473
• SMILES: n1cn(c(c1)CN)C
• Canonical SMILES: Cn1cncc1CN
• InChI: InChI=1S/C5H9N3/c1-8-4-7-3-5(8)2-6/h3-4H,2,6H2,1H3
• InChIKey: PYAQTQXFMQWCHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-imidazol-5-yl)methanamine
• IUPAC Traditional name: (3-methylimidazol-4-yl)methanamine
• Synonyms: (1-methyl-1H-imidazol-5-yl)methylamine; 1-Methyl-5-aminomethylimidazole 97%

Database IDs

• CAS Number: 486414-86-2
• MDL Number: MFCD06200858
• PubChem SID: 162042073
• PubChem CID: 2795424

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.8391957
• LogD (pH = 7.4): -2.1957242
• Log P: -0.87577856
• Molar Refractivity: 32.2604 cm^3
• Polarizability: 12.265458 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100-104°C/0.3mm

Safety Information

• Storage Warning: Corrosive/Harmful/Store under Argon

Product Information

• Purity: 97%; 98%