Basic information
- CAS
87240-31-1- Standard SMILES
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1SC(F)F- InChIKey
SXDFGSZLXVWKIJ-UHFFFAOYSA-N- Molecular formula
- C18H19F2NO4S
- Average molar mass
- 383.4 g/mol
- Monoisotopic mass
- 383.10028559
Names & identifiers
- Preferred name
- 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-4-(2-((difluoromethyl)thio)phenyl)-2,6-dimethyl-, dimethyl ester
- IUPAC
- dimethyl 4-[2-(difluoromethylsulfanyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
- English name
- 2,6-Dimethyl-3,5-dicarbomethoxy-4-(o-difluoromethylthiophenyl)-1,4-dih ydropyridine [French]
- Molecular formula
- C18H19F2NO4S
- Molecular weight
- 383.41
Names & synonyms
87240-31-1BRN 42719473,5-Pyridinedicarboxylic acid, 1,4-dihydro-4-(2-((difluoromethyl)thio)phenyl)-2,6-dimethyl-, dimethyl ester2,6-Dimethyl-3,5-dicarbomethoxy-4-(o-difluoromethylthiophenyl)-1,4-dihydropyridine [French]DTXSID102362322,6-Dimethyl-3,5-dimethoxycarbonyl-4-(o-difluoromethylthiophenyl)-1,4-dihydropyridine2,6-Dimethyl-3,5-dicarbomethoxy-4-(o-difluoromethylthiophenyl)-1,4-dihydropyridineRefChem:272145DTXCID10158723Dimethyl 4-{2-[(difluoromethyl)sulfanyl]phenyl}-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylateSCHEMBL11077639SXDFGSZLXVWKIJ-UHFFFAOYSA-N
Show more names
2,6-Dimethyl-3,5-dicarbomethoxy-4-(o-difluoromethylthiophenyl)-1,4-dih ydropyridine [French]3,5-Pyridinedicarboxylic acid, 4-[2-[(difluoromethyl)thio]phenyl]-1,4-dihydro-2,6-dimethyl-, 3,5-dimethyl ester
Dimethyl 4-{2-[(difluoromethyl)sulfanyl]phenyl}-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 89.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 7
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 595
Physicochemical properties
- Melting point
- 173 · 173-175 °C(Solv: ethanol (64-17-5))
- Boiling point
- 436.4 · 436.4±45.0 °C(Predicted)
- Density
- 1.31 · 1.31±0.1 g/cm3(Predicted)
- pka
- 2.83 · 2.83±0.70(Predicted)
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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