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| CAS No.: | 487-19-4 |
|---|---|
| Name: | B-NICOTYRINE |
| Molecular Structure: | |
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|
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| Formula: | C10H10 N2 |
| Molecular Weight: | 158.203 |
| Synonyms: | Nicotyrine(6CI,7CI); Pyridine, 3-(1-methylpyrrol-2-yl)- (8CI);1-Methyl-2-(3-pyridyl)pyrrole; 3,2'-Nicotyrine; 3-(1-Methyl-2-pyrrolyl)pyridine;NSC 127943; NSC 407276; b-Nicotyrine |
| Density: | 1.04g/cm3 |
| Melting Point: | 168-169 °C |
| Boiling Point: | 282.8°Cat760mmHg |
| Flash Point: | 124.8°C |
| Safety: | Poison by intraperitoneal route. Moderately toxic by ingestion and intravenous routes. When heated to decomposition it emits toxic fumes of NOx. |
| PSA: | 17.82000 |
| LogP: | 2.08710 |
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- 99170-93-1N-Methyl-2-oxazolamine
- 717878-06-31-(4-fluorophenyl)-4-nitro-1H-imidazole
| Conditions | Yield |
|---|---|
| In methanol; dichloromethane at 20℃; for 1h; | 98% |
| In water for 2.5h; | 57% |
- 73671-58-6
bis-1-methyl-2-(3-pyridyl)pyrrol-3-yl disulphide
- 487-19-4
nicotirine
| Conditions | Yield |
|---|---|
| With sodium hydroxide; nickel In tetrahydrofuran for 2h; Heating; | 87% |
| Conditions | Yield |
|---|---|
| With tetrabutyl-ammonium chloride; caesium carbonate; bis(tri-t-butylphosphine)palladium(0) In N,N-dimethyl-formamide at 170℃; for 0.133333h; microwave irradiation; | 85% |
| With bis(tri-t-butylphosphine)palladium(0); tetrabutyl-ammonium chloride; caesium carbonate In N,N-dimethyl-formamide at 170℃; for 0.133333h; Microwave irradiation; | 85% |
| Conditions | Yield |
|---|---|
| With manganese(IV) oxide; silica gel for 0.05h; microwave irradiation; | 75% |
| zirconium(IV) oxide In gaseous matrix at 500℃; | 72.5% |
| Conditions | Yield |
|---|---|
| With 9,10-Dicyanoanthracene; N-ethyl-N,N-diisopropylamine In acetonitrile at 20℃; for 48h; Inert atmosphere; Sealed tube; Irradiation; | 68% |
| With rhodamine 6G; N-ethyl-N,N-diisopropylamine In dimethyl sulfoxide at 25℃; for 60h; Inert atmosphere; Irradiation; | 59% |
| Stage #1: N-Methylpyrrole With n-butyllithium In tetrahydrofuran; hexane at -78 - 20℃; for 0.5h; Stage #2: With tert.-butyl lithium; zinc(II) chloride In tetrahydrofuran at -78℃; for 0.5h; Stage #3: 3-Bromopyridine With tetrakis(triphenylphosphine) palladium(0) In tetrahydrofuran at 20℃; for 11h; | 56% |
| With tributyl-amine; (4s,6s)-2,4,5,6-tetra(9H-carbazol-9-yl)isophthalonitrile; N,N,N',N'-tetramethylguanidine In water; dimethyl sulfoxide at 20℃; for 16h; Irradiation; | 38% |
| With ZnSe/CdS core/shell QDs; N-ethyl-N,N-diisopropylamine In hexane for 76h; Irradiation; Inert atmosphere; | 42 %Chromat. |
| Conditions | Yield |
|---|---|
| With copper(l) iodide; caesium carbonate at 22℃; for 1h; Gomberg-Bachmann-Hey Reaction; | 67% |
| Conditions | Yield |
|---|---|
| With 2-(N-methylpyrrolyl)zinc chloride; [1,4-bis(diphenylphosphino)butane] palladium(ll) dichloride In tetrahydrofuran for 22h; Ambient temperature; | 66% |
| Conditions | Yield |
|---|---|
| With 1-ethyl-2-pyrrolidinone; dmap; phosphonic acid diethyl ester; nickel dichloride; zinc dibromide In tetrahydrofuran at 70℃; for 22h; | 62% |
| Stage #1: 1-methyl-2-pyrrolyllithium With zinc dibromide In tetrahydrofuran Stage #2: 3-Bromopyridine With dmap; phosphonic acid diethyl ester; nickel dichloride In tetrahydrofuran at 70℃; for 22h; Negishi cross-coupling; | 62% |
| Stage #1: 1-methyl-2-pyrrolyllithium With zinc dibromide In tetrahydrofuran; ethylpyrrolidin-2-one; 1- Inert atmosphere; Schlenk tube; Cooling; Stage #2: 3-Bromopyridine With dmap; phosphonic acid diethyl ester; nickel dichloride In tetrahydrofuran; ethylpyrrolidin-2-one; 1- at 70℃; for 22h; Schlenk tube; Inert atmosphere; Stage #3: With ammonium chloride In tetrahydrofuran; ethylpyrrolidin-2-one; 1- Product distribution / selectivity; | 62% |
- 69047-35-4
N-methyl-β-nicotyrinium iodide
A
- 487-19-4
nicotirine
B
- 163729-92-8
Methyl-[1-(1-methyl-1H-indol-7-yl)-meth-(Z)-ylidene]-amine
| Conditions | Yield |
|---|---|
| With methylamine In water at 150℃; for 22h; | A n/a B 60% |
| With benzylamine In water at 150℃; for 22h; Yield given; | A 10% B n/a |
| With Dimethylammonium sulphite In water at 180℃; for 30h; Yield given; |
- 69639-75-4, 79461-73-7
Dimethylammonium sulphite
A
- 487-19-4
nicotirine
B
- 163729-92-8
Methyl-[1-(1-methyl-1H-indol-7-yl)-meth-(Z)-ylidene]-amine
| Conditions | Yield |
|---|---|
| In water at 150℃; for 30h; | A 14% B 57% |
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Chemistry
Molecular Formula: C10H10N2
Molar mass: 158.1998 g/mol
EINECS: 207-651-1
Density: 1.04 g/cm3
Flash Point: 124.8 °C
Index of Refraction: 1.581
Boiling Point: 282.8 °C at 760 mmHg
Vapour Pressure: 0.00561 mmHg at 25 °C
Appearance: Clear light red-Brown oil
Product categories of beta-Nicotyrine (CAS NO.487-19-4): pharmacetical;Nicotine Derivatives
Structure of beta-Nicotyrine (CAS NO.487-19-4):
XLogP3-AA: 1.3
H-Bond Donor: 0
H-Bond Acceptor: 1
IUPAC Name: 3-(1-Methylpyrrol-2-yl)pyridine
Canonical SMILES: CN1C=CC=C1C2=CN=CC=C2
InChI: InChI=1S/C10H10N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2-8H,1H3
InChIKey: RYFOJXFXERAMLS-UHFFFAOYSA-N
Toxicity Data With Reference
| 1. | ivn-rat LD50:750 mg/kg | USXXAM United States Patent Document. (Commissioner of Patents and Trademarks, Washington, DC 20231) #4065561 . | ||
| 2. | orl-mus LD50:575 mg/kg | USXXAM United States Patent Document. (Commissioner of Patents and Trademarks, Washington, DC 20231) #4065561 . | ||
| 3. | ipr-mus LD50:191 mg/kg |
Safety Profile
Poison by intraperitoneal route. Moderately toxic by ingestion and intravenous routes. When heated to decomposition it emits toxic fumes of NOx.
Specification
beta-Nicotyrine ,its cas register number is 487-19-4. It also can be called alpha-Nicotyrine ; Pyridine, 3- (1-methylpyrrol-2-yl)- and Pyridine, 3- (1-methyl-1H-pyrrol-2-yl)- . beta-Nicotyrine (CAS NO.487-19-4) is an alkaloid derived from the dehydrogenation of nicotine.