2-[4-(dimethylamino)-3-nitrobenzoyl]benzoic acid

• ChemBase ID: 234566
• Molecular Formular: C16H14N2O5
• Molecular Mass: 314.29276
• Monoisotopic Mass: 314.09027156
• SMILES: c1([N+](=O)[O-])c(ccc(C(=O)c2c(C(=O)O)cccc2)c1)N(C)C
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1N(C)C)C(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C16H14N2O5/c1-17(2)13-8-7-10(9-14(13)18(22)23)15(19)11-5-3-4-6-12(11)16(20)21/h3-9H,1-2H3,(H,20,21)
• InChIKey: SXDFWKNQEKZQCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(dimethylamino)-3-nitrobenzoyl]benzoic acid
• IUPAC Traditional name: 2-[4-(dimethylamino)-3-nitrobenzoyl]benzoic acid
• Synonyms: 2-[4-(dimethylamino)-3-nitrobenzoyl]benzoic acid

Database IDs

• MDL Number: MFCD05273651
• PubChem SID: 164290476
• PubChem CID: 3391041

CALCULATED PROPERTIES

• Acid pKa: 3.492091
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1388446
• LogD (pH = 7.4): -0.2395493
• Log P: 3.1382098
• Molar Refractivity: 85.643 cm^3
• Polarizability: 31.040894 Å^3
• Polar Surface Area: 103.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.638

Product Information

• Purity: 95%