2-(3-chloropropanamido)-N-cyclopropylbenzamide

• ChemBase ID: 252748
• Molecular Formular: C13H15ClN2O2
• Molecular Mass: 266.7234
• Monoisotopic Mass: 266.08220541
• SMILES: C(=O)(c1c(NC(=O)CCCl)cccc1)NC1CC1
• Canonical SMILES: ClCCC(=O)Nc1ccccc1C(=O)NC1CC1
• InChI: InChI=1S/C13H15ClN2O2/c14-8-7-12(17)16-11-4-2-1-3-10(11)13(18)15-9-5-6-9/h1-4,9H,5-8H2,(H,15,18)(H,16,17)
• InChIKey: TXSSUOVDJSDRFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09802034
• PubChem SID: 164308658
• PubChem CID: 25323416

CALCULATED PROPERTIES

• Acid pKa: 12.610941
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1751935
• LogD (pH = 7.4): 2.1751912
• Log P: 2.1751935
• Molar Refractivity: 71.5599 cm^3
• Polarizability: 26.541958 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.42

Product Information

• Purity: 95%