2-amino-5-ethylbenzoic acid

• ChemBase ID: 273988
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: c1(C(=O)O)c(ccc(c1)CC)N
• Canonical SMILES: CCc1ccc(c(c1)C(=O)O)N
• InChI: InChI=1S/C9H11NO2/c1-2-6-3-4-8(10)7(5-6)9(11)12/h3-5H,2,10H2,1H3,(H,11,12)
• InChIKey: IGDCBHSYVIAATO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-ethylbenzoic acid
• IUPAC Traditional name: 2-amino-5-ethylbenzoic acid
• Synonyms: 2-amino-5-ethylbenzoic acid

Database IDs

• CAS Number: 2475-82-3
• MDL Number: MFCD02358893
• PubChem SID: 164329898
• PubChem CID: 7744486

CALCULATED PROPERTIES

• Acid pKa: 2.184332
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5322944
• LogD (pH = 7.4): -0.18743391
• Log P: 2.4098928
• Molar Refractivity: 47.6568 cm^3
• Polarizability: 17.40337 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 2.236

Product Information

• Purity: 95%