2-(2-carbamoylphenyl)acetic acid

• ChemBase ID: 244751
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: C(=O)(c1c(CC(=O)O)cccc1)N
• Canonical SMILES: OC(=O)Cc1ccccc1C(=O)N
• InChI: InChI=1S/C9H9NO3/c10-9(13)7-4-2-1-3-6(7)5-8(11)12/h1-4H,5H2,(H2,10,13)(H,11,12)
• InChIKey: PFWJWJJACBUZDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-carbamoylphenyl)acetic acid
• IUPAC Traditional name: (2-carbamoylphenyl)acetic acid
• Synonyms: 2-(2-carbamoylphenyl)acetic acid

Database IDs

• MDL Number: MFCD04090393
• PubChem SID: 164300661
• PubChem CID: 819927

CALCULATED PROPERTIES

• Acid pKa: 3.898075
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1459222
• LogD (pH = 7.4): -2.7529533
• Log P: 0.4616344
• Molar Refractivity: 46.444 cm^3
• Polarizability: 17.402481 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.413

Product Information

• Purity: 95%