3-Pyridinecarbonitrile,1,2-dihydro-6-hydroxy-1,4-dimethyl-2-oxo-5-[2-[3-[(phenylsulfonyl)oxy]phenyl]diazenyl]- supplier

Name
1,2-dihydro-6-hydroxy-1,4-dimethyl-2-oxo-5-[[3-[(phenylsulphonyl)oxy]phenyl]azo]nicotinonitrile
EINECS 261-693-5
CAS No. 59312-61-7
Article Data3
CAS DataBase
Density 1.39 g/cm³
Solubility 700ng/L at 20℃
Melting Point
Formula C₂₀H₁₆N₄O₅S
Boiling Point 597.458 °C at 760 mmHg
Molecular Weight 424.437
Flash Point 315.131 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1,2-Dihydro-6-hydroxy-1,4-dimethyl-2-oxo-5-((3-((phenylsulfonyl)oxy)phenyl)azo)-3-pyridinecarbonitrile;1,2-Dihydro-6-hydroxy-1,4-dimethyl-2-oxo-5-((3-((phenylsulphonyl)oxy)phenyl)azo)nicotinonitrile;
PSA 137.31000
LogP 3.15258

3-Pyridinecarbonitrile,1,2-dihydro-6-hydroxy-1,4-dimethyl-2-oxo-5-[2-[3-[(phenylsulfonyl)oxy]phenyl]diazenyl]- Specification

The 3-Pyridinecarbonitrile,1,2-dihydro-6-hydroxy-1,4-dimethyl-2-oxo-5-[2-[3-[(phenylsulfonyl)oxy]phenyl]diazenyl]-, with the CAS registry number 59312-61-7, is also known as 1,2-Dihydro-6-hydroxy-1,4-dimethyl-2-oxo-5-((3-((phenylsulphonyl)oxy)phenyl)azo)nicotinonitrile. Its EINECS number is 222-432-0. This chemical's molecular formula is C₂₀H₁₆N₄O₅S and molecular weight is 424.43. What's more, its IUPAC name is [3-[(2Z)-2-(5-Cyano-1,4-dimethyl-2,6-dioxopyridin-3-ylidene)hydrazinyl]phenyl] benzenesulfonate.

Physical properties of 3-Pyridinecarbonitrile,1,2-dihydro-6-hydroxy-1,4-dimethyl-2-oxo-5-[2-[3-[(phenylsulfonyl)oxy]phenyl]diazenyl]- are: (1)ACD/LogP: 2.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 26; (6)ACD/BCF (pH 7.4): 24; (7)ACD/KOC (pH 5.5): 363; (8)ACD/KOC (pH 7.4): 327; (9)#H bond acceptors: 9; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 137.31Å²; (13)Index of Refraction: 1.651; (14)Molar Refractivity: 111.528 cm³; (15)Molar Volume: 305.409 cm³; (16)Polarizability: 44.213×10^-24cm³; (17)Surface Tension: 57.111 dyne/cm; (18)Density: 1.39 g/cm³; (19)Flash Point: 315.131 °C; (20)Enthalpy of Vaporization: 88.99 kJ/mol; (21)Boiling Point: 597.458 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C3C(=N/Nc2cccc(OS(=O)(=O)c1ccccc1)c2)\C(=C(\C#N)C(=O)N3C)C
(2)Std. InChI: InChI=1S/C20H16N4O5S/c1-13-17(12-21)19(25)24(2)20(26)18(13)23-22-14-7-6-8-15(11-14)29-30(27,28)16-9-4-3-5-10-16/h3-11,22H,1-2H3/b23-18-
(3)Std. InChIKey: DGUZPEZCWQVQGW-NKFKGCMQSA-N

Product Name

1,2-dihydro-6-hydroxy-1,4-dimethyl-2-oxo-5-[[3-[(phenylsulphonyl)oxy]phenyl]azo]nicotinonitrile

3-Pyridinecarbonitrile,1,2-dihydro-6-hydroxy-1,4-dimethyl-2-oxo-5-[2-[3-[(phenylsulfonyl)oxy]phenyl]diazenyl]- Specification

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