2-chloro-5-(2-methylpropanamido)benzoic acid

• ChemBase ID: 279294
• Molecular Formular: C11H12ClNO3
• Molecular Mass: 241.67088
• Monoisotopic Mass: 241.05057093
• SMILES: c1(C(=O)O)c(ccc(NC(=O)C(C)C)c1)Cl
• Canonical SMILES: O=C(C(C)C)Nc1ccc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C11H12ClNO3/c1-6(2)10(14)13-7-3-4-9(12)8(5-7)11(15)16/h3-6H,1-2H3,(H,13,14)(H,15,16)
• InChIKey: NXVWHIUQIANBRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(2-methylpropanamido)benzoic acid
• IUPAC Traditional name: 2-chloro-5-(2-methylpropanamido)benzoic acid
• Synonyms: 2-chloro-5-(2-methylpropanamido)benzoic acid

Database IDs

• MDL Number: MFCD12516220
• PubChem SID: 164335204
• PubChem CID: 54595230

CALCULATED PROPERTIES

• Acid pKa: 2.9058409
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.1685308
• LogD (pH = 7.4): -0.7686519
• Log P: 2.716106
• Molar Refractivity: 62.1834 cm^3
• Polarizability: 23.176336 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 2.269

Product Information

• Purity: 95%