methyl 4-(4-chlorobutanamido)benzoate

• ChemBase ID: 231323
• Molecular Formular: C12H14ClNO3
• Molecular Mass: 255.69746
• Monoisotopic Mass: 255.06622099
• SMILES: C(=O)(c1ccc(NC(=O)CCCCl)cc1)OC
• Canonical SMILES: ClCCCC(=O)Nc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C12H14ClNO3/c1-17-12(16)9-4-6-10(7-5-9)14-11(15)3-2-8-13/h4-7H,2-3,8H2,1H3,(H,14,15)
• InChIKey: WHWXJEULBQHODN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(4-chlorobutanamido)benzoate
• IUPAC Traditional name: methyl 4-(4-chlorobutanamido)benzoate
• Synonyms: 4-(4-Chloro-butyrylamino)-benzoic acid methyl ester

Database IDs

• MDL Number: MFCD01648143
• PubChem SID: 164287233
• PubChem CID: 1714030

CALCULATED PROPERTIES

• Acid pKa: 13.429089
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2774508
• LogD (pH = 7.4): 2.2774506
• Log P: 2.2774508
• Molar Refractivity: 67.1539 cm^3
• Polarizability: 25.181353 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 2.52

Product Information

• Purity: 95%