2-amino-4,5-diethoxybenzoic acid

• ChemBase ID: 264898
• Molecular Formular: C11H15NO4
• Molecular Mass: 225.2411
• Monoisotopic Mass: 225.10010797
• SMILES: c1(c(cc(c(c1)OCC)OCC)N)C(=O)O
• Canonical SMILES: CCOc1cc(C(=O)O)c(cc1OCC)N
• InChI: InChI=1S/C11H15NO4/c1-3-15-9-5-7(11(13)14)8(12)6-10(9)16-4-2/h5-6H,3-4,12H2,1-2H3,(H,13,14)
• InChIKey: KXEWHLXSXBEBMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,5-diethoxybenzoic acid
• IUPAC Traditional name: 2-amino-4,5-diethoxybenzoic acid
• Synonyms: 2-amino-4,5-diethoxybenzoic acid

Database IDs

• MDL Number: MFCD04117993
• PubChem SID: 164320808
• PubChem CID: 4739151

CALCULATED PROPERTIES

• Acid pKa: 4.968472
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9894711
• LogD (pH = 7.4): -0.7470726
• Log P: 1.8501761
• Molar Refractivity: 60.4382 cm^3
• Polarizability: 22.562304 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 1.922

Product Information

• Purity: 95%