2-(N-methyl2-aminobenzamido)benzoic acid

• ChemBase ID: 239062
• Molecular Formular: C15H14N2O3
• Molecular Mass: 270.28326
• Monoisotopic Mass: 270.10044232
• SMILES: C(=O)(N(c1c(C(=O)O)cccc1)C)c1c(N)cccc1
• Canonical SMILES: Nc1ccccc1C(=O)N(c1ccccc1C(=O)O)C
• InChI: InChI=1S/C15H14N2O3/c1-17(13-9-5-3-7-11(13)15(19)20)14(18)10-6-2-4-8-12(10)16/h2-9H,16H2,1H3,(H,19,20)
• InChIKey: RLLKKTKSHHPOQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-methyl2-aminobenzamido)benzoic acid
• IUPAC Traditional name: 2-(N-methyl2-aminobenzamido)benzoic acid
• Synonyms: 2-(N-methyl2-aminobenzamido)benzoic acid

Database IDs

• MDL Number: MFCD00597921
• PubChem SID: 164294972
• PubChem CID: 12819851

CALCULATED PROPERTIES

• Acid pKa: 3.539846
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4352074
• LogD (pH = 7.4): -0.96146345
• Log P: 2.229784
• Molar Refractivity: 76.664 cm^3
• Polarizability: 28.250956 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.852

Product Information

• Purity: 95%