2-amino-5-ethoxy-4-methoxybenzoic acid

• ChemBase ID: 250009
• Molecular Formular: C10H13NO4
• Molecular Mass: 211.21452
• Monoisotopic Mass: 211.0844579
• SMILES: c1(c(cc(c(c1)OCC)OC)N)C(=O)O
• Canonical SMILES: CCOc1cc(C(=O)O)c(cc1OC)N
• InChI: InChI=1S/C10H13NO4/c1-3-15-9-4-6(10(12)13)7(11)5-8(9)14-2/h4-5H,3,11H2,1-2H3,(H,12,13)
• InChIKey: LMLMBWMYHXXDAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-ethoxy-4-methoxybenzoic acid
• IUPAC Traditional name: 2-amino-5-ethoxy-4-methoxybenzoic acid
• Synonyms: 2-amino-5-ethoxy-4-methoxybenzoic acid

Database IDs

• CAS Number: 61948-67-2
• MDL Number: MFCD07339032
• PubChem SID: 164305919
• PubChem CID: 4962862

CALCULATED PROPERTIES

• Acid pKa: 4.958972
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.63777
• LogD (pH = 7.4): -1.1012218
• Log P: 1.4933681
• Molar Refractivity: 55.6896 cm^3
• Polarizability: 20.734247 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 1.393

Product Information

• Purity: 95%