4-(propylamino)benzoic acid

• ChemBase ID: 279893
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: C(=O)(c1ccc(NCCC)cc1)O
• Canonical SMILES: CCCNc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C10H13NO2/c1-2-7-11-9-5-3-8(4-6-9)10(12)13/h3-6,11H,2,7H2,1H3,(H,12,13)
• InChIKey: BFPWLARXKLUGHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propylamino)benzoic acid
• IUPAC Traditional name: 4-(propylamino)benzoic acid
• Synonyms: 4-(propylamino)benzoic acid

Database IDs

• CAS Number: 73686-77-8
• MDL Number: MFCD02856235
• PubChem SID: 164335803
• PubChem CID: 3679274

CALCULATED PROPERTIES

• Acid pKa: 4.8596535
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1240797
• LogD (pH = 7.4): -0.6316836
• Log P: 1.7204055
• Molar Refractivity: 52.7806 cm^3
• Polarizability: 19.315899 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.788

Product Information

• Purity: 95%