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76258-20-3

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Basic Information
CAS No.: 76258-20-3
Name: 2,6-DIMETHYL-4-(3-NITRO-PHENYL)-PYRIDINE-3,5-DICARBOXYLIC ACID DIMETHYL ESTER
Article Data: 16
Molecular Structure:
Molecular Structure of 76258-20-3 (2,6-DIMETHYL-4-(3-NITRO-PHENYL)-PYRIDINE-3,5-DICARBOXYLIC ACID DIMETHYL ESTER)
Formula: C17H16N2O6
Molecular Weight: 344.324
Synonyms: 2,6-DIMETHYL-4-(3-NITRO-PHENYL)-PYRIDINE-3,5-DICARBOXYLIC ACID DIMETHYL ESTER;dimethyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate;2,6-Dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid dimethyl ester;4-(3-Nitrophenyl)-2,6-dimethylpyridine-3,5-dicarboxylic acid dimethyl ester
EINECS: 278-405-9
Density: 1.284 g/cm3
Melting Point: 121 °C
Boiling Point: 453.8 °C at 760 mmHg
Flash Point: 228.2 °C
PSA: 111.31000
LogP: 3.37000
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Specification

The Dimethyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate, with the CAS registry number 76258-20-3, is also known as 3,5-Pyridinedicarboxylic acid, 2,6-dimethyl-4-(3-nitrophenyl)-, dimethyl ester. Its EINECS registry number is 278-405-9. This chemical's molecular formula is C17H16N2O6 and molecular weight is 344.31874. What's more, its systematic name is called Dimethyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate.

Physical properties about Dimethyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate are: (1)ACD/LogP: 2.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.53; (4)ACD/LogD (pH 7.4): 2.53; (5)ACD/BCF (pH 5.5): 49; (6)ACD/BCF (pH 7.4): 49.03; (7)ACD/KOC (pH 5.5): 564.15; (8)ACD/KOC (pH 7.4): 564.46; (9)#H bond acceptors: 8; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 111.31 Å2; (13)Index of Refraction: 1.575; (14)Molar Refractivity: 88.67 cm3; (15)Molar Volume: 268.1 cm; (16)Surface Tension: 50.6 dyne/cm; (17)Density: 1.284 g/cm3; (18)Flash Point: 228.2 °C; (19)Enthalpy of Vaporization: 71.32 kJ/mol; (20)Boiling Point: 453.8 °C at 760 mmHg; (21)Vapour Pressure: 2.01E-08 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC)c1c(c(c(nc1C)C)C(=O)OC)c2cccc([N+]([O-])=O)c2
(2) InChI: InChI=1/C17H16N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-6-5-7-12(8-11)19(22)23/h5-8H,1-4H3
(3) InChIKey: WLSSRGYMMSQMGL-UHFFFAOYAQ