3-amino-4-ethylbenzoic acid

• ChemBase ID: 285803
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: C(=O)(c1cc(c(cc1)CC)N)O
• Canonical SMILES: CCc1ccc(cc1N)C(=O)O
• InChI: InChI=1S/C9H11NO2/c1-2-6-3-4-7(9(11)12)5-8(6)10/h3-5H,2,10H2,1H3,(H,11,12)
• InChIKey: LLZSVDFDTYGEEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-ethylbenzoic acid
• IUPAC Traditional name: 3-amino-4-ethylbenzoic acid
• Synonyms: 3-amino-4-ethylbenzoic acid

Database IDs

• CAS Number: 5129-23-7
• MDL Number: MFCD07774227
• PubChem SID: 180671334
• PubChem CID: 12465043

CALCULATED PROPERTIES

• Acid pKa: 4.968852
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0956823
• LogD (pH = 7.4): -0.65894175
• Log P: 1.6364386
• Molar Refractivity: 47.6568 cm^3
• Polarizability: 17.40306 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 1.956

Product Information

• Purity: 95%; 95+%; 97%