Name: (+/-)-BAY K 8644
SKU: 71145-03-4

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Basic Information

Molecular Structure:
CAS No.:	71145-03-4
Name:	(+/-)-BAY K 8644
Article Data:	3

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
Risk Codes:	36/38
Safety:	26-36
PSA:	84.15000
LogP:	4.19940

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- China (Mainland)(19)
- United Kingdom(1)
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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