methyl 4-(3-chloropropanamido)benzoate

• ChemBase ID: 33353
• Molecular Formular: C11H12ClNO3
• Molecular Mass: 241.67088
• Monoisotopic Mass: 241.05057093
• SMILES: C(=O)(c1ccc(NC(=O)CCCl)cc1)OC
• Canonical SMILES: ClCCC(=O)Nc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C11H12ClNO3/c1-16-11(15)8-2-4-9(5-3-8)13-10(14)6-7-12/h2-5H,6-7H2,1H3,(H,13,14)
• InChIKey: ZGEJOSXYYOIJQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(3-chloropropanamido)benzoate
• IUPAC Traditional name: methyl 4-(3-chloropropanamido)benzoate
• Synonyms: Methyl 4-[(3-chloropropanoyl)amino]benzoate

Database IDs

• CAS Number: 160313-42-8
• MDL Number: MFCD00454308
• PubChem SID: 160996660
• PubChem CID: 3882637

CALCULATED PROPERTIES

• Acid pKa: 13.381192
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9887897
• LogD (pH = 7.4): 1.9887893
• Log P: 1.9887897
• Molar Refractivity: 62.3989 cm^3
• Polarizability: 23.353237 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false