2-hydroxy-4-[2-(2-methylphenyl)acetamido]benzoic acid

• ChemBase ID: 276504
• Molecular Formular: C16H15NO4
• Molecular Mass: 285.2946
• Monoisotopic Mass: 285.10010797
• SMILES: c1(c(cc(NC(=O)Cc2c(C)cccc2)cc1)O)C(=O)O
• Canonical SMILES: O=C(Cc1ccccc1C)Nc1ccc(c(c1)O)C(=O)O
• InChI: InChI=1S/C16H15NO4/c1-10-4-2-3-5-11(10)8-15(19)17-12-6-7-13(16(20)21)14(18)9-12/h2-7,9,18H,8H2,1H3,(H,17,19)(H,20,21)
• InChIKey: XATXMAAJAXOLRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4-[2-(2-methylphenyl)acetamido]benzoic acid
• IUPAC Traditional name: 2-hydroxy-4-[2-(2-methylphenyl)acetamido]benzoic acid
• Synonyms: 2-hydroxy-4-[2-(2-methylphenyl)acetamido]benzoic acid

Database IDs

• MDL Number: MFCD13563340
• PubChem SID: 164332414
• PubChem CID: 28149008

CALCULATED PROPERTIES

• Acid pKa: 2.8761642
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.98873895
• LogD (pH = 7.4): 0.07516189
• Log P: 3.562735
• Molar Refractivity: 79.9212 cm^3
• Polarizability: 29.51002 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): 3.282

Product Information

• Purity: 95%