4-(dimethylamino)-3-nitrobenzoic acid

• ChemBase ID: 48263
• Molecular Formular: C9H10N2O4
• Molecular Mass: 210.1867
• Monoisotopic Mass: 210.06405681
• SMILES: c1([N+](=O)[O-])c(ccc(c1)C(=O)O)N(C)C
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1N(C)C)C(=O)O
• InChI: InChI=1S/C9H10N2O4/c1-10(2)7-4-3-6(9(12)13)5-8(7)11(14)15/h3-5H,1-2H3,(H,12,13)
• InChIKey: ZXBMWJZLUDXEPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)-3-nitrobenzoic acid
• IUPAC Traditional name: 4-(dimethylamino)-3-nitrobenzoic acid
• Synonyms: 4-(Dimethylamino)-3-nitrobenzoic acid

Database IDs

• CAS Number: 28096-56-2
• MDL Number: MFCD03932019
• PubChem SID: 162053026
• PubChem CID: 3684804

CALCULATED PROPERTIES

• Acid pKa: 4.35099
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5018489
• LogD (pH = 7.4): -1.2464573
• Log P: 1.6788567
• Molar Refractivity: 55.0675 cm^3
• Polarizability: 19.455465 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 2.29

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%