4-(ethylamino)benzoic acid

• ChemBase ID: 79613
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: O=C(c1ccc(cc1)NCC)O
• Canonical SMILES: CCNc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C9H11NO2/c1-2-10-8-5-3-7(4-6-8)9(11)12/h3-6,10H,2H2,1H3,(H,11,12)
• InChIKey: SWXFMMWYVSYQGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 7409-09-8
• MDL Number: MFCD00102118
• PubChem SID: 162044376
• PubChem CID: 2775249

CALCULATED PROPERTIES

• Acid pKa: 4.8384147
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.60542375
• LogD (pH = 7.4): -1.1542437
• Log P: 1.2270261
• Molar Refractivity: 48.2566 cm^3
• Polarizability: 17.477772 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%