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| CAS No.: | 6159-55-3 |
|---|---|
| Name: | VASICINE |
| Molecular Structure: | |
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| Formula: | C11H12 N2 O |
| Molecular Weight: | 188.229 |
| Synonyms: | Pyrrolo[2,1-b]quinazolin-3-ol,1,2,3,9-tetrahydro-, (S)-;Vasicine (6CI,7CI,8CI);(-)-Linarine;(-)-Peganine;(-)-Vasicine;Linarine, (-)-;Peganin;Peganine;Peganine, (-)-;l-Peganine;l-Vasicine; |
| EINECS: | 228-180-8 |
| Density: | 1.37 g/cm3 |
| Melting Point: | 182 ºC |
| Boiling Point: | 373.8 °C at 760 mmHg |
| Flash Point: | 179.9 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 22 |
| Safety: | Poison by ingestion, intraperitoneal, and subcutaneous routes. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx. |
| PSA: | 35.83000 |
| LogP: | 0.67030 |
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- 6159-56-4, 176200-11-6
vasicine
- 6159-55-3
(+)-vasicinol
| Conditions | Yield |
|---|---|
| With D-tartaric acid |
| Conditions | Yield |
|---|---|
| With 2,2'-iminobis[ethanol] In ethanol Resolution of racemate; |
- 6159-55-3
(+)-vasicinol
- 1227263-77-5
(3S)-1-[(2-aminophenyll)methyl]pyrrolidin-3-ol
| Conditions | Yield |
|---|---|
| With sodium tetrahydroborate In methanol; water for 2h; Solvent; | 99% |
| With sodium tetrahydroborate In methanol; water at 20℃; for 2h; | 99% |
| With sodium tetrahydroborate; water In methanol at 20℃; | 90% |
- 6159-55-3
(+)-vasicinol
| Conditions | Yield |
|---|---|
| With sodium tetrahydroborate In methanol at 20℃; for 1h; Solvent; | 95% |
- 6159-55-3
(+)-vasicinol
A
- 1227263-77-5
(3S)-1-[(2-aminophenyll)methyl]pyrrolidin-3-ol
| Conditions | Yield |
|---|---|
| With sodium tetrahydroborate In methanol; water for 2h; Solvent; | A 80% B 10% |
- 39637-99-5, 20445-33-4
(S)-(+)-2-methoxy-2-trifluoromethyl-2-phenylacetyl chloride
- 6159-55-3
(+)-vasicinol
- 20445-33-4, 39637-99-5
(R)-methoxytrifluoromethylphenylacetyl chloride
- 6159-55-3
(+)-vasicinol
- 6159-55-3
(+)-vasicinol
- 101385-90-4, 101930-07-8, 101979-03-7, 775-15-5
(R)-N-benzyl-3-hydroxypyrrolidine
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1.1: water; sodium tetrahydroborate / methanol / 10 h / 20 °C 2.1: hypophosphorous acid; sodium azide; sulfuric acid; acetic acid / water / 39.5 h / 5 °C 2.2: pH 8 3.1: triphenylphosphine; di-isopropyl azodicarboxylate / tetrahydrofuran / 0.33 h / 0 °C / Inert atmosphere 3.2: 16 h / 20 °C / Inert atmosphere 4.1: water; lithium hydroxide monohydrate / tetrahydrofuran; methanol / 2 h / 0 °C View Scheme | |
| Multi-step reaction with 4 steps 1.1: sodium tetrahydroborate / methanol; water / 2 h 2.1: isopentyl nitrite / N,N-dimethyl-formamide / 0.5 h / 65 °C 3.1: diethylazodicarboxylate; triphenylphosphine / tetrahydrofuran / 0.33 h / 0 °C / Inert atmosphere 3.2: 16 h / 20 °C / Inert atmosphere 4.1: lithium hydroxide monohydrate / methanol; tetrahydrofuran / 2 h / 0 °C View Scheme | |
| Multi-step reaction with 4 steps 1.1: sodium tetrahydroborate / methanol; water / 2 h 2.1: isopentyl nitrite / N,N-dimethyl-formamide / 0.5 h / 65 °C 3.1: diethylazodicarboxylate; triphenylphosphine / tetrahydrofuran / 0.33 h / 0 °C / Inert atmosphere 3.2: 16 h / 20 °C / Inert atmosphere 4.1: lithium hydroxide monohydrate / methanol; tetrahydrofuran / 2 h / 0 °C View Scheme |
- 6159-55-3
(+)-vasicinol
- 101385-90-4
(S)-N-benzyl-3-hydroxypyrrolidine
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: water; sodium tetrahydroborate / methanol / 10 h / 20 °C 2.1: hypophosphorous acid; sodium azide; sulfuric acid; acetic acid / water / 39.5 h / 5 °C 2.2: pH 8 View Scheme | |
| Multi-step reaction with 2 steps 1: sodium tetrahydroborate / methanol; water / 2 h 2: isopentyl nitrite / N,N-dimethyl-formamide / 0.5 h / 65 °C View Scheme | |
| Multi-step reaction with 2 steps 1: sodium tetrahydroborate / methanol; water / 2 h 2: isopentyl nitrite / N,N-dimethyl-formamide / 0.5 h / 65 °C View Scheme |
- 6159-55-3
(+)-vasicinol
- 116143-02-3
(3R)-1-(phenylmethyl)pyrrolidin-3-ol Acetate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1.1: water; sodium tetrahydroborate / methanol / 10 h / 20 °C 2.1: hypophosphorous acid; sodium azide; sulfuric acid; acetic acid / water / 39.5 h / 5 °C 2.2: pH 8 3.1: triphenylphosphine; di-isopropyl azodicarboxylate / tetrahydrofuran / 0.33 h / 0 °C / Inert atmosphere 3.2: 16 h / 20 °C / Inert atmosphere View Scheme | |
| Multi-step reaction with 3 steps 1.1: sodium tetrahydroborate / methanol; water / 2 h 2.1: isopentyl nitrite / N,N-dimethyl-formamide / 0.5 h / 65 °C 3.1: diethylazodicarboxylate; triphenylphosphine / tetrahydrofuran / 0.33 h / 0 °C / Inert atmosphere 3.2: 16 h / 20 °C / Inert atmosphere View Scheme | |
| Multi-step reaction with 3 steps 1.1: sodium tetrahydroborate / methanol; water / 2 h 2.1: isopentyl nitrite / N,N-dimethyl-formamide / 0.5 h / 65 °C 3.1: diethylazodicarboxylate; triphenylphosphine / tetrahydrofuran / 0.33 h / 0 °C / Inert atmosphere 3.2: 16 h / 20 °C / Inert atmosphere View Scheme |
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Specification
Vasicine, with the CAS NO.6159-55-3, is also called 1-b)quinazolin-3-ol,1,2,3,9-tetrahydro-pyrrolo(; vasicin; 1,2,3,9-TETRAHYDROPYRROLO[2,1-B]QUINAZOLIN-3-OL; AKOS NCG1-0080; VITAS-BB TBB000541; VASICINE; PEGANINE; C10733. It belongs to the Product Categories of Miscellaneous Natural Products. It is a white to yellow powder and is found in the leaves of the Malabar nut and seeds of the harmal and is thought to poison lower plants and animals but not higher animals.
Physical properties about Vasicine are: (1)ACD/LogP: -0.206; (2)ACD/LogD (pH 5.5): -2.19; (3)ACD/LogD (pH 7.4): -1.72; (4)ACD/BCF (pH 5.5): 1.00; (5)ACD/BCF (pH 7.4): 1.00; (6)ACD/KOC (pH 5.5): 1.00; (7)ACD/KOC (pH 7.4): 1.00; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Index of Refraction: 1.709; (12)Molar Refractivity: 53.452 cm3; (13)Molar Volume: 136.881 cm3; (14)Polarizability: 21.19 10-24cm3; (15)Surface Tension: 55.8619995117188 dyne/cm; (16)Density: 1.375 g/cm3; (17)Flash Point: 179.891 °C; (18)Enthalpy of Vaporization: 65.528 kJ/mol; (19)Boiling Point: 373.837 °C at 760 mmHg
You can still convert the following datas into molecular structure:
(1)InChI=1S/C11H12N2O/c14-10-5-6-13-7-8-3-1-2-4-9(8)12-11(10)13/h1-4,10,14H,5-7H2/t10-/m0/s1;
(2)InChIKey=YIICVSCAKJMMDJ-JTQLQIEISA-N;
(3)SmilesN1=C2N(Cc3ccccc13)CC[C@@H]2O
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| cat | LDLo | subcutaneous | 100mg/kg (100mg/kg) | GASTROINTESTINAL: NAUSEA OR VOMITING LUNGS, THORAX, OR RESPIRATION: DYSPNEA BEHAVIORAL: EXCITEMENT | Pharmacology and Toxicology. English translation of FATOAO. Vol. 22, Pg. 67, 1959. |
| mouse | LD50 | intraperitoneal | 79mg/kg (79mg/kg) | Indian Journal of Medical Research. Vol. 66, Pg. 680, 1977. | |
| mouse | LD50 | intravenous | 79mg/kg (79mg/kg) | Pharmacology and Toxicology. English translation of FATOAO. Vol. 22, Pg. 67, 1959. | |
| rabbit | LDLo | intravenous | 75mg/kg (75mg/kg) | LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION BEHAVIORAL: ATAXIA BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Pharmacology and Toxicology. English translation of FATOAO. Vol. 22, Pg. 67, 1959. |