CAS No.844499-71-4,A 769662 Suppliers

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Basic Information

Molecular Structure:
CAS No.:	844499-71-4
Name:	A 769662

Formula:	C₂₀H₁₂N₂O₃S
Molecular Weight:	360.393
Synonyms:	4-Hydroxy-3-(2'-hydroxy-1,1'-biphenyl-4-yl)-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile;A 769662;
Density:	1.56 g/cm³
Boiling Point:	556.6 °C at 760 mmHg
Flash Point:	290.4 °C
Safety:	24/25
PSA:	125.35000
LogP:	4.20648

Synthetic route

: 844499-71-4
4-hydroxy-3-(2′-hydroxy-[1,1′-biphenyl]-4-yl)-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile

: 75-16-1
methylmagnesium bromide

: 5-ethanimidoyl-4-hydroxy-3-(2'-hydroxy-1,1'-biphenyl-4-yl)thieno[2,3-b]pyridin-6(7H)-one

Conditions

Conditions	Yield
In tetrahydrofuran at 0 - 20℃; for 4h;

: 844499-71-4
4-hydroxy-3-(2′-hydroxy-[1,1′-biphenyl]-4-yl)-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile

: 4-hydroxy-3-(2'-hydroxy-1,1'-biphenyl-4-yl)thieno[2,3-b]pyridin-6(7H)-one

Conditions

Conditions	Yield
Stage #1: 4-hydroxy-3-(2′-hydroxy-[1,1′-biphenyl]-4-yl)-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile With sulfuric acid for 16h; Heating / reflux; Stage #2: With sodium hydroxide pH=2;

: 844499-71-4
4-hydroxy-3-(2′-hydroxy-[1,1′-biphenyl]-4-yl)-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile

: 844501-29-7
3-[4-(2-hydroxyphenyl)-phenyl]-4-hydroxy-5-iminomethyl-6-oxo-7H-thieno[2,3-b]-pyridine-6-one

Conditions

Conditions	Yield
aluminum nickel In formic acid for 24h; Heating / reflux;

: 844499-71-4
4-hydroxy-3-(2′-hydroxy-[1,1′-biphenyl]-4-yl)-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile

: 105-36-2
ethyl bromoacetate

: {[4'-(5-cyano-4-hydroxy-6-oxo-6,7-dihydrothieno[2,3-b]pyridin-3-yl)-1,1'-biphenyl-2-yl]oxy}acetic acid

Conditions

Conditions	Yield
Stage #1: 4-hydroxy-3-(2′-hydroxy-[1,1′-biphenyl]-4-yl)-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile With tetra-(n-butyl)ammonium iodide; potassium carbonate In acetone at 20℃; for 0.5h; Stage #2: ethyl bromoacetate In acetone at 20℃; for 16h;

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Specification

The 4-Hydroxy-3-(2'-hydroxy-1,1'-biphenyl-4-yl)-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile, with the CAS registry number 844499-71-4, is also known as A-769662. It belongs to the product category of Signalling. This chemical's molecular formula is C₂₀H₁₂N₂O₃S and formula weight is 360.39. What's more, its systematic name is called 6-hydroxy-3-(2'-hydroxybiphenyl-4-yl)-4-oxo-4,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile.

Physical properties of 4-Hydroxy-3-(2'-hydroxy-1,1'-biphenyl-4-yl)-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile: (1)ACD/LogP: 3.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.89; (4)ACD/LogD (pH 7.4): 1.12; (5)ACD/BCF (pH 5.5): 51.91; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 297.7; (8)ACD/KOC (pH 7.4): 5.11; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.781; (13)Molar Refractivity: 97 cm³; (14)Molar Volume: 230.9 cm³; (15)Surface Tension: 92.7 dyne/cm; (16)Density: 1.56 g/cm³; (17)Flash Point: 290.4 °C; (18)Enthalpy of Vaporization: 88.19 kJ/mol; (19)Boiling Point: 556.6 °C at 760 mmHg; (20)Vapour Pressure: 3.19E-13 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#C\C2=C(/O)Nc1scc(c1C2=O)c4ccc(c3ccccc3O)cc4
(2)InChI: InChI=1/C20H12N2O3S/c21-9-14-18(24)17-15(10-26-20(17)22-19(14)25)12-7-5-11(6-8-12)13-3-1-2-4-16(13)23/h1-8,10,23H,(H2,22,24,25)
(3)InChIKey: CTESJDQKVOEUOY-UHFFFAOYAJ