2-(dimethylamino)-5-nitrobenzoic acid

• ChemBase ID: 234702
• Molecular Formular: C9H10N2O4
• Molecular Mass: 210.1867
• Monoisotopic Mass: 210.06405681
• SMILES: c1(c(ccc([N+](=O)[O-])c1)N(C)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(ccc1N(C)C)[N+](=O)[O-]
• InChI: InChI=1S/C9H10N2O4/c1-10(2)8-4-3-6(11(14)15)5-7(8)9(12)13/h3-5H,1-2H3,(H,12,13)
• InChIKey: DOWIJKGYCPKWNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4405-28-1
• MDL Number: MFCD01566151
• PubChem SID: 164290612
• PubChem CID: 2804676

CALCULATED PROPERTIES

• Acid pKa: 4.134517
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.29799834
• LogD (pH = 7.4): -1.3980774
• Log P: 1.6788567
• Molar Refractivity: 55.0675 cm^3
• Polarizability: 19.454676 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 2.29

Product Information

• Purity: 95%