2-(N-methylacetamido)benzoic acid

• ChemBase ID: 252919
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: c1(c(N(C(=O)C)C)cccc1)C(=O)O
• Canonical SMILES: CC(=O)N(c1ccccc1C(=O)O)C
• InChI: InChI=1S/C10H11NO3/c1-7(12)11(2)9-6-4-3-5-8(9)10(13)14/h3-6H,1-2H3,(H,13,14)
• InChIKey: VCOQVAJFXPHUAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-methylacetamido)benzoic acid
• IUPAC Traditional name: 2-(N-methylacetamido)benzoic acid
• Synonyms: 2-[acetyl(methyl)amino]benzoic acid

Database IDs

• CAS Number: 78944-67-9
• MDL Number: MFCD00514134
• PubChem SID: 164308829
• PubChem CID: 793024

CALCULATED PROPERTIES

• Acid pKa: 3.529479
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2307113
• LogD (pH = 7.4): -2.6337655
• Log P: 0.73260516
• Molar Refractivity: 51.2931 cm^3
• Polarizability: 19.404821 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 2.46

Product Information

• Purity: 95%