3,5-dimethyl 4-(2-chlorophenyl)-2,6-dimethyl-1-[(2-nitrophenyl)methyl]-1,4-dihydropyridine-3,5-dicarboxylate

• ChemBase ID: 140934
• Molecular Formular: C24H23ClN2O6
• Molecular Mass: 470.90222
• Monoisotopic Mass: 470.12446415
• SMILES: CC1=C(C(C(=C(N1Cc1ccccc1[N+](=O)[O-])C)C(=O)OC)c1ccccc1Cl)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(C)N(Cc2ccccc2[N+](=O)[O-])C(=C(C1c1ccccc1Cl)C(=O)OC)C
• InChI: InChI=1S/C24H23ClN2O6/c1-14-20(23(28)32-3)22(17-10-6-7-11-18(17)25)21(24(29)33-4)15(2)26(14)13-16-9-5-8-12-19(16)27(30)31/h5-12,22H,13H2,1-4H3
• InChIKey: VAVYUNPZDNCJHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl 4-(2-chlorophenyl)-2,6-dimethyl-1-[(2-nitrophenyl)methyl]-1,4-dihydropyridine-3,5-dicarboxylate
• IUPAC Traditional name: 3,5-dimethyl 4-(2-chlorophenyl)-2,6-dimethyl-1-[(2-nitrophenyl)methyl]-4H-pyridine-3,5-dicarboxylate
• Synonyms: Caged Ca2+ channel antagonist; 笼状 Ca2+ 通道拮抗剂

Database IDs

• CAS Number: 154026-67-2
• MDL Number: MFCD00798871
• PubChem SID: 162235171
• PubChem CID: 19973491

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.4624586
• LogD (pH = 7.4): 4.526184
• Log P: 4.52706
• Molar Refractivity: 126.8768 cm^3
• Polarizability: 47.254868 Å^3
• Polar Surface Area: 101.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-136 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C24H23ClN2O6