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100616-09-9

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Basic Information
CAS No.: 100616-09-9
Name: ETHYL 6-(TERT-BUTYL)-3-CYANO-2-HYDROXYISONICOTINATE
Molecular Structure:
Molecular Structure of 100616-09-9 (ETHYL 6-(TERT-BUTYL)-3-CYANO-2-HYDROXYISONICOTINATE)
Formula: C13H16N2O3
Molecular Weight: 248.282
Synonyms: Isonicotinicacid, 6-tert-butyl-3-cyano-1, 2-dihydro-2-oxo-, ethyl ester (6CI);
Density: 1.16 g/cm3
Boiling Point: 390.2 °C at 760 mmHg
Flash Point: 189.8 °C
PSA: 83.21000
LogP: 2.13308
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Specification

The 4-Pyridinecarboxylicacid, 3-cyano-6-(1, 1-dimethylethyl)-1, 2-dihydro-2-oxo-, ethyl ester, with the CAS registry number 100616-09-9, is also known as Ethyl 6-(tert-butyl)-3-cyano2hydroxyisonicotinate. This chemical's molecular formula is C13H16N2O3 and molecular weight is 248.28. What's more, its systematic name is Ethyl 6-tert-butyl-3-cyano-2-oxo-1, 2-dihydropyridine-4-carboxylate.

Physical properties about 4-Pyridinecarboxylicacid, 3-cyano-6-(1, 1-dimethylethyl)-1, 2-dihydro-2-oxo-, ethyl ester are: (1)ACD/LogP: 1.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 0.98; (5)ACD/BCF (pH 5.5): 3.41; (6)ACD/BCF (pH 7.4): 3.24; (7)ACD/KOC (pH 5.5): 83.68; (8)ACD/KOC (pH 7.4): 79.54; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 70.4 Å2; (13)Index of Refraction: 1.521; (14)Molar Refractivity: 64.9 cm3; (15)Molar Volume: 212.9 cm3; (16)Polarizability: 25.72×10-24 cm3; (17)Surface Tension: 44.4 dyne/cm; (18)Density: 1.16 g/cm3; (19)Flash Point: 189.8 °C; (20)Enthalpy of Vaporization: 63.97 kJ/mol; (21)Boiling Point: 390.2 °C at 760 mmHg; (22)Vapour Pressure: 2.69E-06 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: N#C\C1=C(\C=C(/NC1=O)C(C)(C)C)C(=O)OCC
(2) InChI: InChI=1/C13H16N2O3/c1-5-18-12(17)8-6-10(13(2,3)4)15-11(16)9(8)7-14/h6H,5H2,1-4H3,(H,15,16)
(3) InChIKey: ATDUMDBRIKHOSH-UHFFFAOYAY