1-methyl-1H-imidazol-2-amine

• ChemBase ID: 287653
• Molecular Formular: C4H7N3
• Molecular Mass: 97.11848
• Monoisotopic Mass: 97.06399724
• SMILES: Nc1nccn1C
• Canonical SMILES: Cn1ccnc1N
• InChI: InChI=1S/C4H7N3/c1-7-3-2-6-4(7)5/h2-3H,1H3,(H2,5,6)
• InChIKey: NQCJWEXYVVFKBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-imidazol-2-amine
• IUPAC Traditional name: 1-methylimidazol-2-amine
• Synonyms: 1-Methyl-1H-imidazol-2-amine; 2-amino-1-methylimidazole; 1-Methyl-1H-imidazol-2-ylamine; 2-Amino-1-methyl-1H-imidazole

Database IDs

• CAS Number: 6646-51-1
• MDL Number: MFCD01646103
• Beilstein Number: 110507
• PubChem SID: 180673184
• PubChem CID: 566321

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1394114
• LogD (pH = 7.4): -1.0697463
• Log P: -0.06622409
• Molar Refractivity: 28.0832 cm^3
• Polarizability: 10.050536 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95+%; 97%; 98%