3-(acetamidomethyl)benzoic acid

• ChemBase ID: 285068
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: C(=O)(c1cc(CNC(=O)C)ccc1)O
• Canonical SMILES: CC(=O)NCc1cccc(c1)C(=O)O
• InChI: InChI=1S/C10H11NO3/c1-7(12)11-6-8-3-2-4-9(5-8)10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)
• InChIKey: IMUIAYCGLVNRQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(acetamidomethyl)benzoic acid
• IUPAC Traditional name: 3-(acetamidomethyl)benzoic acid
• Synonyms: 3-(acetamidomethyl)benzoic acid

Database IDs

• MDL Number: MFCD11587639
• PubChem SID: 180670599
• PubChem CID: 506074

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.90480953
• LogD (pH = 7.4): -2.5658908
• Log P: 0.57544374
• Molar Refractivity: 51.2314 cm^3
• Polarizability: 19.41169 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.03047
• H Acceptors: 3
• H Donor: 2

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 0.693

Product Information

• Purity: 95%