3-ethyl 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1-(prop-2-yn-1-yl)-1,4-dihydropyridine-3,5-dicarboxylate

• ChemBase ID: 153716
• Molecular Formular: C21H22N2O6
• Molecular Mass: 398.40918
• Monoisotopic Mass: 398.14778643
• SMILES: CCOC(=O)C1=C(N(C(=C(C1c1cccc(c1)[N+](=O)[O-])C(=O)OC)C)CC#C)C
• Canonical SMILES: C#CCN1C(=C(C(=O)OC)C(C(=C1C)C(=O)OCC)c1cccc(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C21H22N2O6/c1-6-11-22-13(3)17(20(24)28-5)19(18(14(22)4)21(25)29-7-2)15-9-8-10-16(12-15)23(26)27/h1,8-10,12,19H,7,11H2,2-5H3
• InChIKey: BITHABUTZRAUGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1-(prop-2-yn-1-yl)-1,4-dihydropyridine-3,5-dicarboxylate
• IUPAC Traditional name: 3-ethyl 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1-(prop-2-yn-1-yl)-4H-pyridine-3,5-dicarboxylate
• Synonyms: N-Propargylnitrendipene; MRS 1845

Database IDs

• CAS Number: 544478-19-5
• MDL Number: MFCD06798381
• PubChem SID: 24278801; 162247855
• PubChem CID: 11538542

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.69467
• LogD (pH = 7.4): 2.782195
• Log P: 2.7834332
• Molar Refractivity: 109.7882 cm^3
• Polarizability: 40.22001 Å^3
• Polar Surface Area: 101.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble ≥10 mg/mL at 60 °C; H2O: insoluble
• Apperance: yellow solid

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

• Purity: ≥95% (HPLC)
• Empirical Formula (Hill Notation): C21H22N2O6

DETAILS

Sigma Aldrich - M1692

Biochem/physiol Actions
Store-operated calcium (SOC) channel inhibitor.