2-(diethylamino)-5-nitrobenzoic acid

• ChemBase ID: 232705
• Molecular Formular: C11H14N2O4
• Molecular Mass: 238.23986
• Monoisotopic Mass: 238.09535694
• SMILES: c1(c(ccc([N+](=O)[O-])c1)N(CC)CC)C(=O)O
• Canonical SMILES: CCN(c1ccc(cc1C(=O)O)[N+](=O)[O-])CC
• InChI: InChI=1S/C11H14N2O4/c1-3-12(4-2)10-6-5-8(13(16)17)7-9(10)11(14)15/h5-7H,3-4H2,1-2H3,(H,14,15)
• InChIKey: GFWRJXGWOSGFEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diethylamino)-5-nitrobenzoic acid
• IUPAC Traditional name: 2-(diethylamino)-5-nitrobenzoic acid
• Synonyms: 2-(diethylamino)-5-nitrobenzoic acid

Database IDs

• MDL Number: MFCD04619545
• PubChem SID: 164288615
• PubChem CID: 3274909

CALCULATED PROPERTIES

• Acid pKa: 4.1025033
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.98101205
• LogD (pH = 7.4): -0.70495886
• Log P: 2.3924727
• Molar Refractivity: 64.5647 cm^3
• Polarizability: 23.09831 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 3.348

Product Information

• Purity: 95%