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CAS No.: | 249296-44-4 |
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Name: | Varenicline |
Article Data: | 14 |
Molecular Structure: | |
Formula: | C13H13N3 |
Molecular Weight: | 211.266 |
Synonyms: | CP 526555;Chantix;7,8,9,10-Tetrahydro-6,10-methano-6H-pyrazino[2,3-h][3]benzazepine; |
Density: | 1.247 g/cm3 |
Melting Point: | 138.5 °C |
Boiling Point: | 400.6 °C at 760 mmHg |
Flash Point: | 196.1 °C |
PSA: | 152.87000 |
LogP: | 0.01010 |
5,8,14-triazatetracyclo[10.3.1.0(2,11).0(4,9)]hexadeca-2(11).3.5,7,9-pentaene tosylate
varenicline
Conditions | Yield |
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With ammonia In water at 20 - 30℃; pH=9 - 10; Product distribution / selectivity; | 95.06% |
varenicline
Conditions | Yield |
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With sodium carbonate In methanol | 95% |
With sodium carbonate In methanol; water at 65 - 70℃; for 3h; Product distribution / selectivity; | 87.2% |
With water; sodium carbonate In methanol at 25 - 70℃; Product distribution / selectivity; |
5,8,14-triazatetracyclo[10.3.1.0(2,11).0(4,9)]hexadeca-2(11),3,5,7,9-pentaene sulfate
varenicline
Conditions | Yield |
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With sodium hydroxide In water at 20 - 30℃; for 0.5h; pH=12.5 - 13.5; | 83% |
varenicline
Conditions | Yield |
---|---|
With sodium hydroxide In water; toluene at 38℃; for 1.5h; Product distribution / selectivity; | 80% |
5,8,14-triazatetracyclo[10.3.1.0(2,11).0(4,9)]hexadeca-2(11),3,5,7,9-pentaene mesylate
varenicline
Conditions | Yield |
---|---|
With sodium hydroxide In water at 20 - 30℃; for 0.5h; pH=12.5 - 13.5; | 70% |
C21H21N3O
varenicline
Conditions | Yield |
---|---|
With palladium 10% on activated carbon; ammonium formate In methanol for 0.5h; Reflux; | 64% |
5,8,14-triazatetracyclo[10.3.1.0(2,11).0(4,9)]hexadeca-2(11),3,5,7,9-pentaene fumarate
varenicline
Conditions | Yield |
---|---|
With sodium hydroxide In water at 20 - 30℃; for 0.5h; pH=12.5 - 13.5; | 59.4% |
1-(4-amino-10-aza-tricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)-2,2,2-trifluoro-ethanone
varenicline
Conditions | Yield |
---|---|
With sodium hydroxide; water In toluene at 37 - 40℃; |
varenicline
Conditions | Yield |
---|---|
With sodium hydroxide In water for 0.0333333h; |
varenicline
Conditions | Yield |
---|---|
With water; sodium hydroxide In methanol at 0 - 30℃; for 1h; Product distribution / selectivity; |
The 6,10-Methano-6H-pyrazino[2,3-h][3]benzazepine,7,8,9,10-tetrahydro- is an organic compound with the formula C13H13N3. The systematic name of this chemical is 7,8,9,10-tetrahydro-6H-6,10-methanoazepino[4,5-g]quinoxaline. With the CAS registry number 249296-44-4, it is also named as Varenicline. The product's category is API Intermediates. Besides, it is a prescription medication used to treat smoking addiction. Varenicline is a nicotinic receptor partial agonist. As a partial agonist, it both reduces cravings for and decreases the pleasurable effects of cigarettes and other tobacco products, and through these mechanisms it can assist some patients to quit smoking.
Physical properties about 6,10-Methano-6H-pyrazino[2,3-h][3]benzazepine,7,8,9,10-tetrahydro- are: (1)ACD/LogP: 0.74; (2)#H bond acceptors: 3; (3)#H bond donors: 1; (4)Polar Surface Area: 29.02 Å2; (5)Index of Refraction: 1.667; (6)Molar Refractivity: 63.07 cm3; (7)Molar Volume: 169.3 cm3; (8)Polarizability: 25×10-24cm3; (9)Surface Tension: 57.9 dyne/cm; (10)Density: 1.247 g/cm3; (11)Flash Point: 196.1 °C; (12)Enthalpy of Vaporization: 65.15 kJ/mol; (13)Boiling Point: 400.6 °C at 760 mmHg; (14)Vapour Pressure: 1.25E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: n1c2cc3c(cc2ncc1)C4CNCC3C4
(2)InChI: InChI=1/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2
(3)InChIKey: JQSHBVHOMNKWFT-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2
(5)Std. InChIKey: JQSHBVHOMNKWFT-UHFFFAOYSA-N