4-(2-chloropropanamido)benzamide

• ChemBase ID: 72339
• Molecular Formular: C10H11ClN2O2
• Molecular Mass: 226.65954
• Monoisotopic Mass: 226.05090528
• SMILES: C(=O)(Nc1ccc(C(=O)N)cc1)C(Cl)C
• Canonical SMILES: CC(C(=O)Nc1ccc(cc1)C(=O)N)Cl
• InChI: InChI=1S/C10H11ClN2O2/c1-6(11)10(15)13-8-4-2-7(3-5-8)9(12)14/h2-6H,1H3,(H2,12,14)(H,13,15)
• InChIKey: IQXHRSUFQPFFIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloropropanamido)benzamide
• IUPAC Traditional name: 4-(2-chloropropanamido)benzamide
• Synonyms: 4-[(2-Chloropropanoyl)amino]benzamide

Database IDs

• MDL Number: MFCD06336117
• PubChem SID: 162037364
• PubChem CID: 3673412

CALCULATED PROPERTIES

• Acid pKa: 12.847699
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1677045
• LogD (pH = 7.4): 1.1677032
• Log P: 1.1677046
• Molar Refractivity: 59.2465 cm^3
• Polarizability: 21.77011 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.11

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%