3,5-diethyl 2,6-dimethyl-4-(pentafluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

• ChemBase ID: 153159
• Molecular Formular: C19H18F5NO4
• Molecular Mass: 419.342536
• Monoisotopic Mass: 419.11559916
• SMILES: CCOC(=O)C1=C(NC(=C(C1c1c(c(c(c(c1F)F)F)F)F)C(=O)OCC)C)C
• Canonical SMILES: CCOC(=O)C1=C(C)NC(=C(C1c1c(F)c(F)c(c(c1F)F)F)C(=O)OCC)C
• InChI: InChI=1S/C19H18F5NO4/c1-5-28-18(26)9-7(3)25-8(4)10(19(27)29-6-2)11(9)12-13(20)15(22)17(24)16(23)14(12)21/h11,25H,5-6H2,1-4H3
• InChIKey: QABNLWXKUCMDBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-diethyl 2,6-dimethyl-4-(pentafluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• IUPAC Traditional name: 3,5-diethyl 2,6-dimethyl-4-(pentafluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• Synonyms: 1,4-Dihydro-2,6-dimethyl-4-(pentafluorophenyl)-3,5-pyridinedicarboxylic acid diethyl ester; Nemadipine-A

Database IDs

• CAS Number: 54280-71-6
• MDL Number: MFCD00335178
• PubChem SID: 162247299
• PubChem CID: 2856102

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1242635
• LogD (pH = 7.4): 3.299867
• Log P: 3.3026357
• Molar Refractivity: 95.4192 cm^3
• Polarizability: 34.592346 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: >20 mg/mL; H2O: insoluble <2 mg/mL
• Apperance: solid

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C19H18F5NO4

DETAILS

Sigma Aldrich - N4163

Biochem/physiol Actions
Nemadipine-A is a L-type calcium channel α1-subunit antagonist.