5-(ethoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid

• ChemBase ID: 277442
• Molecular Formular: C17H18N2O6
• Molecular Mass: 346.33462
• Monoisotopic Mass: 346.11648631
• SMILES: C1(=C(NC(=C(C1c1cc([N+](=O)[O-])ccc1)C(=O)OCC)C)C)C(=O)O
• Canonical SMILES: CCOC(=O)C1=C(C)NC(=C(C1c1cccc(c1)[N+](=O)[O-])C(=O)O)C
• InChI: InChI=1S/C17H18N2O6/c1-4-25-17(22)14-10(3)18-9(2)13(16(20)21)15(14)11-6-5-7-12(8-11)19(23)24/h5-8,15,18H,4H2,1-3H3,(H,20,21)
• InChIKey: MPOOHAOWKYTUQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(ethoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(ethoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
• Synonyms: 5-(ethoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD00722725
• PubChem SID: 164333352
• PubChem CID: 4656727

CALCULATED PROPERTIES

• Acid pKa: 3.81857
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.0077588973
• LogD (pH = 7.4): -1.505942
• Log P: 1.481104
• Molar Refractivity: 92.1442 cm^3
• Polarizability: 33.740627 Å^3
• Polar Surface Area: 121.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 3.216

Product Information

• Purity: 95%