4-(acetamidomethyl)benzoic acid

• ChemBase ID: 249307
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: C(=O)(c1ccc(CNC(=O)C)cc1)O
• Canonical SMILES: CC(=O)NCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C10H11NO3/c1-7(12)11-6-8-2-4-9(5-3-8)10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)
• InChIKey: DSEUUJNFENYHDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(acetamidomethyl)benzoic acid
• IUPAC Traditional name: 4-(acetamidomethyl)benzoic acid
• Synonyms: 4-[(acetylamino)methyl]benzoic acid

Database IDs

• CAS Number: 1205-58-9
• MDL Number: MFCD06655692
• PubChem SID: 164305217
• PubChem CID: 506064

CALCULATED PROPERTIES

• Acid pKa: 4.065231
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8715225
• LogD (pH = 7.4): -2.5450263
• Log P: 0.57544374
• Molar Refractivity: 51.2314 cm^3
• Polarizability: 19.411642 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 0.693

Product Information

• Purity: 95%