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

• ChemBase ID: 30555
• Molecular Formular: C8H9N3O
• Molecular Mass: 163.17656
• Monoisotopic Mass: 163.07456192
• SMILES: c1(=O)[nH]c2c([nH]1)cc(c(c2)N)C
• Canonical SMILES: O=c1[nH]c2c([nH]1)cc(c(c2)N)C
• InChI: InChI=1S/C8H9N3O/c1-4-2-6-7(3-5(4)9)11-8(12)10-6/h2-3H,9H2,1H3,(H2,10,11,12)
• InChIKey: ZCXIPVIGYBHUTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 67014-36-2
• MDL Number: MFCD02684428
• PubChem SID: 160993862
• PubChem CID: 352271

CALCULATED PROPERTIES

• Acid pKa: 13.04435
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.82723343
• LogD (pH = 7.4): 0.8298701
• Log P: 0.8299048
• Molar Refractivity: 49.7364 cm^3
• Polarizability: 16.67794 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%