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| CAS No.: | 71145-03-4 |
|---|---|
| Name: | (+/-)-BAY K 8644 |
| Molecular Structure: | |
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| Formula: | C16H15F3N2O4 |
| Molecular Weight: | 356.301 |
| Synonyms: | Bay K 8644;3-Pyridinecarboxylic acid,1,4-dihydro-2,6-dimethyl-5-nitro-4- [2-(trifluoromethyl)phenyl]-,methyl ester;BAY-k 8644;3-Pyridinecarboxylic acid, 1,4-dihydro-2,6-dimethyl-5-nitro-4-(2-(trifluoromethyl)phenyl)-, methyl ester;BayK8644; |
| Density: | 1.37 g/cm3 |
| Melting Point: | 166 °C |
| Boiling Point: | 429.2 °C at 760 mmHg |
| Flash Point: | 213.4 °C |
| Solubility: | Soluble in DMSO at 20mg/ml. Also soluble in methanol or ethanol at 60mg/ml. Insoluble in water |
| Appearance: | yellow powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/38 |
| Safety: | 26-36 |
| PSA: | 84.15000 |
| LogP: | 4.19940 |
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Specification
The Methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate, with cas registry number of 71145-03-4, is also called 3-Pyridinecarboxylic acid, 1,4-dihydro-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-, methyl ester. It is a kind of yellow powder, and belongs to the product category of Calcium channel. And the molecular formula of the chemical is C16H15F3N2O4. What's mpre, it should be stored at 2-8°C.
The characteristics of Methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate are as followings: (1)ACD/LogP: 2.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.39; (4)ACD/LogD (pH 7.4): 2.39; (5)ACD/BCF (pH 5.5): 38.79; (6)ACD/BCF (pH 7.4): 38.79; (7)ACD/KOC (pH 5.5): 477.31; (8)ACD/KOC (pH 7.4): 477.31; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 75.36 Å2; (13)Index of Refraction: 1.542; (14)Molar Refractivity: 81.8 cm3; (15)Molar Volume: 259.6 cm3; (16)Polarizability: 32.42×10-24cm3; (17)Surface Tension: 43.6 dyne/cm; (18)Density: 1.37 g/cm3; (19)Flash Point: 213.4 °C; (20)Enthalpy of Vaporization: 68.44 kJ/mol; (21)Boiling Point: 429.2 °C at 760 mmHg; (22)Vapour Pressure: 1.43E-07 mmHg at 25°C.
Preparation of Methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate: This chemical can be prepared by 1-nitro-propan-2-one and methyl 2-(2-trifluoromethylphenylmethylene)acetoacetate. The reaction will need reagent NH4OAc, and the menstruum ethanol. The reaction time is 8 hours with heating, and the yield is about 34%.
You should be cautious while dealing with this chemical. It irritates to eyes and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=[N+]([O-])\C1=C(\N/C(=C(/C(=O)OC)C1c2ccccc2C(F)(F)F)C)C
(2)InChI: InChI=1/C16H15F3N2O4/c1-8-12(15(22)25-3)13(14(21(23)24)9(2)20-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,13,20H,1-3H3
(3)InChIKey: ZFLWDHHVRRZMEI-UHFFFAOYAV