1-propyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 250320
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC
• Canonical SMILES: CCCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C10H12N2O/c1-2-7-12-9-6-4-3-5-8(9)11-10(12)13/h3-6H,2,7H2,1H3,(H,11,13)
• InChIKey: YNFLIDHXMNKSQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-propyl-3H-1,3-benzodiazol-2-one
• Synonyms: 1-propyl-1,3-dihydro-2H-benzimidazol-2-one

Database IDs

• CAS Number: 77557-01-8
• MDL Number: MFCD02707887
• PubChem SID: 164306230
• PubChem CID: 1527023

CALCULATED PROPERTIES

• Acid pKa: 12.915391
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.069739
• LogD (pH = 7.4): 2.069738
• Log P: 2.069739
• Molar Refractivity: 52.3833 cm^3
• Polarizability: 19.280844 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 2.672

Product Information

• Purity: 95%