3-methyl 5-propan-2-yl 2-formyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

• ChemBase ID: 175169
• Molecular Formular: C19H20N2O7
• Molecular Mass: 388.3713
• Monoisotopic Mass: 388.12705099
• SMILES: c1cc(cc(c1)[N+](=O)[O-])C1C(=C(NC(=C1C(=O)OC)C=O)C)C(=O)OC(C)C
• Canonical SMILES: COC(=O)C1=C(C=O)NC(=C(C1c1cccc(c1)[N+](=O)[O-])C(=O)OC(C)C)C
• InChI: InChI=1S/C19H20N2O7/c1-10(2)28-19(24)15-11(3)20-14(9-22)17(18(23)27-4)16(15)12-6-5-7-13(8-12)21(25)26/h5-10,16,20H,1-4H3
• InChIKey: NOJOPYUNEHPTPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl 5-propan-2-yl 2-formyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• IUPAC Traditional name: 3-isopropyl 5-methyl 6-formyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• Synonyms: 2-Formyl-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic Acid 3-Methyl 5-(1-Methylethyl) Ester; 4-(3-Nitrophenyl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic Acid 5-Isopropyl Ester 3-Methyl Ester

Database IDs

• CAS Number: 75530-60-8
• PubChem SID: 164231079
• PubChem CID: 11406591

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8558095
• LogD (pH = 7.4): 1.8558147
• Log P: 1.8558148
• Molar Refractivity: 101.8929 cm^3
• Polarizability: 37.7671 Å^3
• Polar Surface Area: 127.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Yellow Solid
• Melting Point: 144-146°C

DETAILS

Toronto Research Chemicals - N503510

Nilvadipene analogue