methyl 4-[(2-chloropropanamido)methyl]benzoate

• ChemBase ID: 251415
• Molecular Formular: C12H14ClNO3
• Molecular Mass: 255.69746
• Monoisotopic Mass: 255.06622099
• SMILES: C(=O)(NCc1ccc(C(=O)OC)cc1)C(Cl)C
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC(=O)C(Cl)C
• InChI: InChI=1S/C12H14ClNO3/c1-8(13)11(15)14-7-9-3-5-10(6-4-9)12(16)17-2/h3-6,8H,7H2,1-2H3,(H,14,15)
• InChIKey: IZDWLSJOGMNKOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(2-chloropropanamido)methyl]benzoate
• IUPAC Traditional name: methyl 4-[(2-chloropropanamido)methyl]benzoate
• Synonyms: methyl 4-{[(2-chloropropanoyl)amino]methyl}benzoate

Database IDs

• MDL Number: MFCD11099375
• PubChem SID: 164307325
• PubChem CID: 42920711

CALCULATED PROPERTIES

• Acid pKa: 12.617524
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0274458
• LogD (pH = 7.4): 2.0274436
• Log P: 2.0274458
• Molar Refractivity: 65.2476 cm^3
• Polarizability: 25.192993 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 2.061

Product Information

• Purity: 95%