2-(3-chloropropanamido)benzamide

• ChemBase ID: 256143
• Molecular Formular: C10H11ClN2O2
• Molecular Mass: 226.65954
• Monoisotopic Mass: 226.05090528
• SMILES: c1(c(NC(=O)CCCl)cccc1)C(=O)N
• Canonical SMILES: ClCCC(=O)Nc1ccccc1C(=O)N
• InChI: InChI=1S/C10H11ClN2O2/c11-6-5-9(14)13-8-4-2-1-3-7(8)10(12)15/h1-4H,5-6H2,(H2,12,15)(H,13,14)
• InChIKey: WPIXTCIGKZVENJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloropropanamido)benzamide
• IUPAC Traditional name: 2-(3-chloropropanamido)benzamide
• Synonyms: 2-[(3-chloropropanoyl)amino]benzamide

Database IDs

• MDL Number: MFCD03387957
• PubChem SID: 164312053
• PubChem CID: 4399936

CALCULATED PROPERTIES

• Acid pKa: 12.606158
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.485953
• LogD (pH = 7.4): 1.4859507
• Log P: 1.485953
• Molar Refractivity: 59.452 cm^3
• Polarizability: 21.76857 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.86

Product Information

• Purity: 95%