4-(3-chloropropanamido)benzamide

• ChemBase ID: 252731
• Molecular Formular: C10H11ClN2O2
• Molecular Mass: 226.65954
• Monoisotopic Mass: 226.05090528
• SMILES: C(=O)(c1ccc(NC(=O)CCCl)cc1)N
• Canonical SMILES: ClCCC(=O)Nc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C10H11ClN2O2/c11-6-5-9(14)13-8-3-1-7(2-4-8)10(12)15/h1-4H,5-6H2,(H2,12,15)(H,13,14)
• InChIKey: MQDHTDFAHRFZIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chloropropanamido)benzamide
• IUPAC Traditional name: 4-(3-chloropropanamido)benzamide
• Synonyms: 4-[(3-chloropropanoyl)amino]benzamide

Database IDs

• CAS Number: 573994-42-0
• MDL Number: MFCD01336474
• PubChem SID: 164308641
• PubChem CID: 4196126

CALCULATED PROPERTIES

• Acid pKa: 13.5164
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.83595234
• LogD (pH = 7.4): 0.83595276
• Log P: 0.835953
• Molar Refractivity: 59.452 cm^3
• Polarizability: 21.766777 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.56

Product Information

• Purity: 95%