5-methyl-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 57561
• Molecular Formular: C8H9N3
• Molecular Mass: 147.17716
• Monoisotopic Mass: 147.0796473
• SMILES: c1(ccc2c(c1)nc([nH]2)N)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)N
• InChI: InChI=1S/C8H9N3/c1-5-2-3-6-7(4-5)11-8(9)10-6/h2-4H,1H3,(H3,9,10,11)
• InChIKey: MZZZAWDOYQWKMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1H-1,3-benzodiazol-2-amine; 6-methyl-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 2-amino-5-methylbenzimidazole; 5-methyl-3H-1,3-benzodiazol-2-amine
• Synonyms: 5-Methyl-1H-benzimidazol-2-amine; 6-Methyl-1H-benzo[d]imidazol-2-amine

Database IDs

• CAS Number: 6285-68-3
• MDL Number: MFCD01658297; MFCD16845539
• PubChem SID: 162062324
• PubChem CID: 80495

CALCULATED PROPERTIES

• Acid pKa: 12.829855
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.20782179
• LogD (pH = 7.4): 0.6384553
• Log P: 1.6282494
• Molar Refractivity: 44.1834 cm^3
• Polarizability: 17.565928 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%