2-(propylamino)benzoic acid

• ChemBase ID: 312268
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: c1(C(=O)O)c(NCCC)cccc1
• Canonical SMILES: CCCNc1ccccc1C(=O)O
• InChI: InChI=1S/C10H13NO2/c1-2-7-11-9-6-4-3-5-8(9)10(12)13/h3-6,11H,2,7H2,1H3,(H,12,13)
• InChIKey: VVXHQGJZORQMOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propylamino)benzoic acid
• IUPAC Traditional name: 2-(propylamino)benzoic acid
• Synonyms: 2-(propylamino)benzoic acid

Database IDs

• CAS Number: 21716-81-4
• MDL Number: MFCD07439739

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6743511
• LogD (pH = 7.4): -0.04656413
• Log P: 2.6329372
• Molar Refractivity: 52.7806 cm^3
• Polarizability: 19.317905 Å^3
• Polar Surface Area: 49.33 Å^2