4-(2-acetamidoethyl)benzoic acid

• ChemBase ID: 251799
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: C(=O)(c1ccc(cc1)CCNC(=O)C)O
• Canonical SMILES: CC(=O)NCCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C11H13NO3/c1-8(13)12-7-6-9-2-4-10(5-3-9)11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)
• InChIKey: GFUFUJMSZWBPNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-acetamidoethyl)benzoic acid
• IUPAC Traditional name: 4-(2-acetamidoethyl)benzoic acid
• Synonyms: 4-[2-(acetylamino)ethyl]benzoic acid

Database IDs

• CAS Number: 7465-13-6
• MDL Number: MFCD02684183
• PubChem SID: 164307709
• PubChem CID: 343701

CALCULATED PROPERTIES

• Acid pKa: 4.0678644
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5803445
• LogD (pH = 7.4): -2.2547586
• Log P: 0.864105
• Molar Refractivity: 55.9864 cm^3
• Polarizability: 21.246115 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 0.762

Product Information

• Purity: 95%