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

• ChemBase ID: 71249
• Molecular Formular: C8H9N3O
• Molecular Mass: 163.17656
• Monoisotopic Mass: 163.07456192
• SMILES: c1(=O)n(c2c([nH]1)cc(cc2)N)C
• Canonical SMILES: Nc1ccc2c(c1)[nH]c(=O)n2C
• InChI: InChI=1S/C8H9N3O/c1-11-7-3-2-5(9)4-6(7)10-8(11)12/h2-4H,9H2,1H3,(H,10,12)
• InChIKey: MHEBKJBEJUTXJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-methyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-amino-1-methyl-3H-1,3-benzodiazol-2-one
• Synonyms: 5-Amino-1-methyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

Database IDs

• MDL Number: MFCD20691260
• PubChem SID: 162036839
• PubChem CID: 15508437

CALCULATED PROPERTIES

• Acid pKa: 12.886169
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.3579488
• LogD (pH = 7.4): 0.36143678
• Log P: 0.3614828
• Molar Refractivity: 47.8111 cm^3
• Polarizability: 16.752247 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224 °C; 222-224°C

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >97%; 97%