2-[(propan-2-yl)amino]benzoic acid

• ChemBase ID: 312298
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: c1(c(NC(C)C)cccc1)C(=O)O
• Canonical SMILES: CC(Nc1ccccc1C(=O)O)C
• InChI: InChI=1S/C10H13NO2/c1-7(2)11-9-6-4-3-5-8(9)10(12)13/h3-7,11H,1-2H3,(H,12,13)
• InChIKey: OURMOWNIJUVJSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(propan-2-yl)amino]benzoic acid
• IUPAC Traditional name: 2-(isopropylamino)benzoic acid
• Synonyms: 2-(isopropylamino)benzoic acid

Database IDs

• CAS Number: 50817-45-3
• MDL Number: MFCD00839483

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5469427
• LogD (pH = 7.4): -0.16383976
• Log P: 2.52699
• Molar Refractivity: 52.6754 cm^3
• Polarizability: 19.317785 Å^3
• Polar Surface Area: 49.33 Å^2