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

• ChemBase ID: 12624
• Molecular Formular: C7H7N3O
• Molecular Mass: 149.14998
• Monoisotopic Mass: 149.05891186
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)N
• Canonical SMILES: Nc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C7H7N3O/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,8H2,(H2,9,10,11)
• InChIKey: BCXSVFBDMPSKPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 95-23-8
• MDL Number: MFCD00053555
• PubChem SID: 160975931
• PubChem CID: 66765

CALCULATED PROPERTIES

• Acid pKa: 12.914078
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.3127791
• LogD (pH = 7.4): 0.3164353
• Log P: 0.31648338
• Molar Refractivity: 44.6952 cm^3
• Polarizability: 14.919497 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): -0.099

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%