3-chloro-N-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)propanamide

• ChemBase ID: 252740
• Molecular Formular: C10H10ClN3O2
• Molecular Mass: 239.6583
• Monoisotopic Mass: 239.04615426
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)NC(=O)CCCl
• Canonical SMILES: ClCCC(=O)Nc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C10H10ClN3O2/c11-4-3-9(15)12-6-1-2-7-8(5-6)14-10(16)13-7/h1-2,5H,3-4H2,(H,12,15)(H2,13,14,16)
• InChIKey: JGCKERWIFJNBBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)propanamide
• IUPAC Traditional name: 3-chloro-N-(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)propanamide
• Synonyms: 3-chloro-N-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)propanamide

Database IDs

• CAS Number: 915920-69-3
• MDL Number: MFCD20503019; MFCD08691771
• PubChem SID: 164308650
• PubChem CID: 17186391

CALCULATED PROPERTIES

• Acid pKa: 12.661516
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.1574762
• LogD (pH = 7.4): 1.157474
• Log P: 1.1574763
• Molar Refractivity: 64.3104 cm^3
• Polarizability: 22.400694 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 299 - 301°C
• Hydrophobicity(logP): 0.739

Product Information

• Purity: 95%