methyl 5-{[2-(acetyloxy)-2-methylpropoxy]carbonyl}-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

• ChemBase ID: 159044
• Molecular Formular: C22H26N2O8
• Molecular Mass: 446.45044
• Monoisotopic Mass: 446.1689158
• SMILES: C1(=C(NC(=C(C1c1c(cccc1)[N+](=O)[O-])C(=O)OCC(C)(C)OC(=O)C)C)C)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(C)NC(=C(C1c1ccccc1[N+](=O)[O-])C(=O)OCC(OC(=O)C)(C)C)C
• InChI: InChI=1S/C22H26N2O8/c1-12-17(20(26)30-6)19(15-9-7-8-10-16(15)24(28)29)18(13(2)23-12)21(27)31-11-22(4,5)32-14(3)25/h7-10,19,23H,11H2,1-6H3
• InChIKey: IVTRFZZAHBRCGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[2-(acetyloxy)-2-methylpropoxy]carbonyl}-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-{[2-(acetyloxy)-2-methylpropoxy]carbonyl}-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
• Synonyms: 1,4-Dihydro-2,6-dimethyl-4-(2-nitrophenyl)-3,5-pyridinedicarboxylic Acid 2-Acetoxy-2-methyl-propyl Methyl Ester; 4-Acetoxynisoldipine

Database IDs

• CAS Number: 106666-00-6
• PubChem SID: 162253179
• PubChem CID: 13691083

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.046278
• LogD (pH = 7.4): 2.2601306
• Log P: 2.2636695
• Molar Refractivity: 116.6655 cm^3
• Polarizability: 43.987614 Å^3
• Polar Surface Area: 136.75 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Low-Melting Yellow Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A167625

Useful as vasodilators, antihypertensives, and spasmolytics.