4-(ethylamino)-3-nitrobenzoic acid

• ChemBase ID: 49231
• Molecular Formular: C9H10N2O4
• Molecular Mass: 210.1867
• Monoisotopic Mass: 210.06405681
• SMILES: [N+](=O)(c1cc(C(=O)O)ccc1NCC)[O-]
• Canonical SMILES: CCNc1ccc(cc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C9H10N2O4/c1-2-10-7-4-3-6(9(12)13)5-8(7)11(14)15/h3-5,10H,2H2,1H3,(H,12,13)
• InChIKey: XPLTXYDVYDWSSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(ethylamino)-3-nitrobenzoic acid
• IUPAC Traditional name: 4-(ethylamino)-3-nitrobenzoic acid
• Synonyms: 4-Ethylamino-3-nitro-benzoic acid; 4-(Ethylamino)-3-nitrobenzoic acid

Database IDs

• CAS Number: 2788-74-1
• MDL Number: MFCD00546760
• PubChem SID: 162053994
• PubChem CID: 3729086

CALCULATED PROPERTIES

• Acid pKa: 4.359063
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.88092154
• LogD (pH = 7.4): -0.8688187
• Log P: 2.050399
• Molar Refractivity: 55.5813 cm^3
• Polarizability: 19.45597 Å^3
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 2.638

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%