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Jak inhibitor I

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Name

Jak inhibitor I

EINECS
CAS No. 457081-03-7 Density 1.329 g/cm3
Solubility Melting Point
Formula C18H16FN3O Boiling Point 646.481 °C at 760 mmHg
Molecular Weight 309.13 Flash Point 344.78 °C
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 457081-03-7 (Jak inhibitor I) Hazard Symbols
Synonyms

2-(1,1-Dimethylethyl)-9-fluoro-3,6-dihydro-7H-benz[h]-imidaz[4,5-f]isoquinolin-7-one;

 

Jak inhibitor I Specification

The Jak inhibitor I, with the CAS registry number of 457081-03-7, is also known as 2-(1,1-Dimethylethyl)-9-fluoro-3,6-dihydro-7H-benz[h]-imidaz[4,5-f]isoquinolin-7-one. This chemical's molecular formula is C18H16FN3O and molecular weight is 309.34. What's more, its systematic name is 2-tert-Butyl-9-fluoro-1,6-dihydro-7H-benzo[h]imidazo[4,5-f]isoquinolin-7-one.

Physical properties about the Jak inhibitor I are: (1)ACD/LogP: 3.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.62; (4)ACD/LogD (pH 7.4): 2.88; (5)ACD/BCF (pH 5.5): 4.63; (6)ACD/BCF (pH 7.4): 85.19; (7)ACD/KOC (pH 5.5): 42.09; (8)ACD/KOC (pH 7.4): 774.59; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 38.13 Å2; (13)Index of Refraction: 1.681; (14)Molar Refractivity: 88.1 cm3; (15)Molar Volume: 232.7 cm3; (16)Surface Tension: 58 dyne/cm; (17)Density: 1.328 g/cm3; (18)Flash Point: 344.8 °C; (19)Enthalpy of Vaporization: 95.35 kJ/mol; (20)Boiling Point: 646.5 °C at 760 mmHg; (21)Vapour Pressure: 1.33E-16 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Fc4ccc3c1c(nc(n1)C(C)(C)C)c2/C=C\NC(=O)c2c3c4
(2) InChI: InChI=1/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
(3) InChIKey: VNDWQCSOSCCWIP-UHFFFAOYAB

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