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116705-02-3

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Basic Information
CAS No.: 116705-02-3
Name: 2-MERCAPTO-7-METHOXY-QUINOLINE-3-CARBONITRILE
Article Data: 4
Cas Database
Molecular Structure:
Molecular Structure of 116705-02-3 (2-MERCAPTO-7-METHOXY-QUINOLINE-3-CARBONITRILE)
Formula: C11H8N2OS
Molecular Weight: 216.263
Synonyms: 2-MERCAPTO-7-METHOXY-QUINOLINE-3-CARBONITRILE
Density: 1.36g/cm3
Boiling Point: 426.5 °C at 760 mmHg
Flash Point: 211.7 °C
Hazard Symbols: IrritantXi
Risk Codes:  Xi:;
">  Xi:;
PSA: 84.71000
LogP: 2.40378
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Specification

The 3-Quinolinecarbonitrile,1,2-dihydro-7-methoxy-2-thioxo-, with its CAS registry number 116705-02-3, has the systematic name of 7-methoxy-2-thioxo-1,2-dihydroquinoline-3-carbonitrile. With the molecular foumula of C11H8N2OS, its formula weight is 216.26.

The characteristics of 3-Quinolinecarbonitrile,1,2-dihydro-7-methoxy-2-thioxo- are as follows: (1)ACD/LogP: 2.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.82; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 7.76; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 68.35 Å2; (13)Index of Refraction: 1.679; (14)Molar Refractivity: 59.97 cm3; (15)Molar Volume: 158.8 cm3; (16)Polarizability: 23.77×10-24cm3; (17)Surface Tension: 69.9 dyne/cm; (18)Density: 1.36 g/cm3; (19)Flash Point: 165.9 °C; (20)Enthalpy of Vaporization: 59.53 kJ/mol; (21)Boiling Point: 350.7 °C at 760 mmHg; (22)Vapour Pressure: 4.31E-05 mmHg at 25°C.

The use of this chemical: 3-Quinolinecarbonitrile,1,2-dihydro-7-methoxy-2-thioxo- could react with 1-chloro-propan-2-one to produce 1-(3-amino-7-methoxy-thieno[2,3-b]quinolin-2-yl)-ethanone. And this reaction happens in the reagent of 10percent aq. KOH and the solvent of dimethylformamide for about 10 minutes.

The production method of this chemical: Methoxy-2-oxo-1,2-dihydro-quinoline-3-carbonitrile could react to produce 3-Quinolinecarbonitrile,1,2-dihydro-7-methoxy-2-thioxo-. And this reaction happens in the reagent of phosphorus decasulφde and the solvent of pyridine for about 3 hours.

What's more, the following datas could be converted into the molecular structure:
(1)SMILES:N#C\C2=C\c1c(cc(OC)cc1)NC2=S
(2)InChI:InChI=1/C11H8N2OS/c1-14-9-3-2-7-4-8(6-12)11(15)13-10(7)5-9/h2-5H,1H3,(H,13,15)
(3)InChIKey:BVWBDRFIVYOYIC-UHFFFAOYAQ
(4)Std. InChI:InChI=1S/C11H8N2OS/c1-14-9-3-2-7-4-8(6-12)11(15)13-10(7)5-9/h2-5H,1H3,(H,13,15)
(5)Std. InChIKey:BVWBDRFIVYOYIC-UHFFFAOYSA-N