2-chloro-N-(5-acetamido-2-methoxyphenyl)propanamide

• ChemBase ID: 253855
• Molecular Formular: C12H15ClN2O3
• Molecular Mass: 270.7121
• Monoisotopic Mass: 270.07712003
• SMILES: N(C(=O)C(Cl)C)c1cc(NC(=O)C)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)C(Cl)C)NC(=O)C
• InChI: InChI=1S/C12H15ClN2O3/c1-7(13)12(17)15-10-6-9(14-8(2)16)4-5-11(10)18-3/h4-7H,1-3H3,(H,14,16)(H,15,17)
• InChIKey: LIGDNBXHAHYSCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(5-acetamido-2-methoxyphenyl)propanamide
• IUPAC Traditional name: 2-chloro-N-(5-acetamido-2-methoxyphenyl)propanamide
• Synonyms: N-[5-(acetylamino)-2-methoxyphenyl]-2-chloropropanamide

Database IDs

• MDL Number: MFCD09971334
• PubChem SID: 164309765
• PubChem CID: 42940262

CALCULATED PROPERTIES

• Acid pKa: 11.760472
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3971031
• LogD (pH = 7.4): 1.3970853
• Log P: 1.3971033
• Molar Refractivity: 71.4943 cm^3
• Polarizability: 26.343668 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.854

Product Information

• Purity: 95%