2-(2-chloroacetamido)-N-cyclopropylbenzamide

• ChemBase ID: 234976
• Molecular Formular: C12H13ClN2O2
• Molecular Mass: 252.69682
• Monoisotopic Mass: 252.06655535
• SMILES: C(=O)(c1c(NC(=O)CCl)cccc1)NC1CC1
• Canonical SMILES: ClCC(=O)Nc1ccccc1C(=O)NC1CC1
• InChI: InChI=1S/C12H13ClN2O2/c13-7-11(16)15-10-4-2-1-3-9(10)12(17)14-8-5-6-8/h1-4,8H,5-7H2,(H,14,17)(H,15,16)
• InChIKey: ZRRVGQRDHXTKRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroacetamido)-N-cyclopropylbenzamide
• IUPAC Traditional name: 2-(2-chloroacetamido)-N-cyclopropylbenzamide
• Synonyms: 2-[(chloroacetyl)amino]-N-cyclopropylbenzamide

Database IDs

• MDL Number: MFCD06357434
• PubChem SID: 164290886
• PubChem CID: 3867401

CALCULATED PROPERTIES

• Acid pKa: 12.131532
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9381807
• LogD (pH = 7.4): 1.9381732
• Log P: 1.9381809
• Molar Refractivity: 66.8605 cm^3
• Polarizability: 24.71463 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 1.441

Product Information

• Purity: 95%