5-amino-6-methyl-2H-1,3-benzodiazol-2-one

• ChemBase ID: 66763
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: C1(=O)N=c2c(=N1)cc(c(c2)N)C
• Canonical SMILES: O=C1N=c2c(=N1)cc(c(c2)N)C
• InChI: InChI=1S/C8H7N3O/c1-4-2-6-7(3-5(4)9)11-8(12)10-6/h2-3H,9H2,1H3
• InChIKey: MEVPRMYSNBGYJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-6-methyl-2H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-amino-6-methyl-1,3-benzodiazol-2-one
• Synonyms: 5-Amino-6-methyl-2-benzimidazolone; 5-amino-6-methylbenzimidazolone

Database IDs

• CAS Number: 67014-36-2
• PubChem SID: 162032499
• PubChem CID: 18704058

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.058901493
• LogD (pH = 7.4): 0.058901496
• Log P: 0.058901496
• Molar Refractivity: 46.0676 cm^3
• Polarizability: 16.20613 Å^3
• Polar Surface Area: 67.81 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%