3-amino-4-ethoxybenzoic acid

• ChemBase ID: 29852
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: c1(c(cc(cc1)C(=O)O)N)OCC
• Canonical SMILES: CCOc1ccc(cc1N)C(=O)O
• InChI: InChI=1S/C9H11NO3/c1-2-13-8-4-3-6(9(11)12)5-7(8)10/h3-5H,2,10H2,1H3,(H,11,12)
• InChIKey: HDUINBMMWMTTLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-ethoxybenzoic acid
• IUPAC Traditional name: 3-amino-4-ethoxybenzoic acid
• Synonyms: 3-Amino-4-ethoxybenzoic acid

Database IDs

• MDL Number: MFCD11052311
• PubChem SID: 160993159
• PubChem CID: 17607993

CALCULATED PROPERTIES

• Acid pKa: 5.0737076
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.41323012
• LogD (pH = 7.4): -1.3224038
• Log P: 0.86470777
• Molar Refractivity: 49.2264 cm^3
• Polarizability: 18.184868 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%