2-(ethylamino)-4-nitrobenzoic acid

• ChemBase ID: 276564
• Molecular Formular: C9H10N2O4
• Molecular Mass: 210.1867
• Monoisotopic Mass: 210.06405681
• SMILES: [N+](=O)(c1cc(c(C(=O)O)cc1)NCC)[O-]
• Canonical SMILES: CCNc1cc(ccc1C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C9H10N2O4/c1-2-10-8-5-6(11(14)15)3-4-7(8)9(12)13/h3-5,10H,2H2,1H3,(H,12,13)
• InChIKey: UVECPLHQYFROMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-4-nitrobenzoic acid
• IUPAC Traditional name: 2-(ethylamino)-4-nitrobenzoic acid
• Synonyms: 2-(ethylamino)-4-nitrobenzoic acid

Database IDs

• MDL Number: MFCD19382223
• PubChem SID: 164332474
• PubChem CID: 54594239

CALCULATED PROPERTIES

• Acid pKa: 4.1981187
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.68476486
• LogD (pH = 7.4): -1.0147238
• Log P: 2.050399
• Molar Refractivity: 55.5813 cm^3
• Polarizability: 19.456469 Å^3
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.118

Product Information

• Purity: 95%