4-amino-2-ethoxy-5-nitrobenzoic acid

• ChemBase ID: 293515
• Molecular Formular: C9H10N2O5
• Molecular Mass: 226.1861
• Monoisotopic Mass: 226.05897143
• SMILES: O=C(O)c1cc([N+](=O)[O-])c(N)cc1OCC
• Canonical SMILES: CCOc1cc(N)c(cc1C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C9H10N2O5/c1-2-16-8-4-6(10)7(11(14)15)3-5(8)9(12)13/h3-4H,2,10H2,1H3,(H,12,13)
• InChIKey: VWEUQGXBVCSDPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-ethoxy-5-nitrobenzoic acid
• IUPAC Traditional name: 4-amino-2-ethoxy-5-nitrobenzoic acid
• Synonyms: 4-Amino-2-ethoxy-5-nitrobenzoic acid; 4-Amino-2-ethoxy-5-nitro-benzoic acid

Database IDs

• CAS Number: 86718-18-5
• PubChem SID: 180679046
• PubChem CID: 19883447

CALCULATED PROPERTIES

• Acid pKa: 3.8406873
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.07188676
• LogD (pH = 7.4): -1.6522
• Log P: 1.5910237
• Molar Refractivity: 55.5469 cm^3
• Polarizability: 20.204203 Å^3
• Polar Surface Area: 115.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%