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

• ChemBase ID: 238324
• Molecular Formular: C4H7N3
• Molecular Mass: 97.11848
• Monoisotopic Mass: 97.06399724
• SMILES: c1(ncc([nH]1)C)N
• Canonical SMILES: Cc1cnc([nH]1)N
• InChI: InChI=1S/C4H7N3/c1-3-2-6-4(5)7-3/h2H,1H3,(H3,5,6,7)
• InChIKey: BKRYFHAXBGUIOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1H-imidazol-2-amine; 4-methyl-1H-imidazol-2-amine
• IUPAC Traditional name: 4-methyl-3H-imidazol-2-amine; 4-methyl-1H-imidazol-2-amine
• Synonyms: 5-methyl-1H-imidazol-2-amine; 4-METHYL-1H-IMIDAZOL-2-AMINE; 5-Methyl-1H-imidazol-2-ylamine

Database IDs

• CAS Number: 6653-42-5
• MDL Number: MFCD06738470
• PubChem SID: 164294234
• PubChem CID: 322559

CALCULATED PROPERTIES

• Acid pKa: 15.306168
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.695752
• LogD (pH = 7.4): -1.5209355
• Log P: -0.15852998
• Molar Refractivity: 27.778 cm^3
• Polarizability: 10.055158 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.087

Product Information

• Purity: 95%; 96%; 98%