5-(benzylamino)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 276227
• Molecular Formular: C14H13N3O
• Molecular Mass: 239.27252
• Monoisotopic Mass: 239.10586205
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)NCc1ccccc1
• Canonical SMILES: O=c1[nH]c2c([nH]1)cc(cc2)NCc1ccccc1
• InChI: InChI=1S/C14H13N3O/c18-14-16-12-7-6-11(8-13(12)17-14)15-9-10-4-2-1-3-5-10/h1-8,15H,9H2,(H2,16,17,18)
• InChIKey: ORRDUIPRYVFHES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzylamino)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-(benzylamino)-1,3-dihydro-1,3-benzodiazol-2-one
• Synonyms: 5-(benzylamino)-2,3-dihydro-1H-1,3-benzodiazol-2-one

Database IDs

• MDL Number: MFCD07610986
• PubChem SID: 164332137
• PubChem CID: 17058789

CALCULATED PROPERTIES

• Acid pKa: 12.905254
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.3386645
• LogD (pH = 7.4): 2.3426087
• Log P: 2.3426607
• Molar Refractivity: 74.8012 cm^3
• Polarizability: 26.330282 Å^3
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 - 244°C
• Hydrophobicity(logP): 2.075

Product Information

• Purity: 95%