5-[(2-chloroacetamido)methyl]-2-methoxybenzoic acid

• ChemBase ID: 232244
• Molecular Formular: C11H12ClNO4
• Molecular Mass: 257.67028
• Monoisotopic Mass: 257.04548555
• SMILES: c1(C(=O)O)c(ccc(c1)CNC(=O)CCl)OC
• Canonical SMILES: ClCC(=O)NCc1ccc(c(c1)C(=O)O)OC
• InChI: InChI=1S/C11H12ClNO4/c1-17-9-3-2-7(4-8(9)11(15)16)6-13-10(14)5-12/h2-4H,5-6H2,1H3,(H,13,14)(H,15,16)
• InChIKey: AROKSSWQCSZXKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-chloroacetamido)methyl]-2-methoxybenzoic acid
• IUPAC Traditional name: 5-[(2-chloroacetamido)methyl]-2-methoxybenzoic acid
• Synonyms: 5-[(2-Chloro-acetylamino)-methyl]-2-methoxy-benzoic acid

Database IDs

• MDL Number: MFCD04608603
• PubChem SID: 164288154
• PubChem CID: 2447348

CALCULATED PROPERTIES

• Acid pKa: 3.6764834
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.86640793
• LogD (pH = 7.4): -2.359681
• Log P: 0.95511633
• Molar Refractivity: 62.4478 cm^3
• Polarizability: 23.857937 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 135°C
• Hydrophobicity(logP): 1.015

Product Information

• Purity: 95%