2-(ethylamino)benzoic acid

• ChemBase ID: 113238
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: c1(C(=O)O)c(NCC)cccc1
• Canonical SMILES: CCNc1ccccc1C(=O)O
• InChI: InChI=1S/C9H11NO2/c1-2-10-8-6-4-3-5-7(8)9(11)12/h3-6,10H,2H2,1H3,(H,11,12)
• InChIKey: SPEGUNZOHLFGCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 89-50-9
• MDL Number: MFCD00020248
• PubChem SID: 162097789
• PubChem CID: 66642

CALCULATED PROPERTIES

• Acid pKa: 4.939984
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.161831
• LogD (pH = 7.4): -0.56899977
• Log P: 2.1104147
• Molar Refractivity: 48.2566 cm^3
• Polarizability: 17.479765 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.003

Product Information

• Purity: 95+%