CAS No.6159-55-3,VASICINE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	6159-55-3
Name:	VASICINE
Article Data:	2

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 NO_x.
PSA:	35.83000
LogP:	0.67030

Synthetic route

: 6159-56-4, 176200-11-6
vasicine

: 6159-55-3
(+)-vasicinol

Conditions

Conditions	Yield
With D-tartaric acid

: 6159-56-4, 176200-11-6
vasicine

A: 18549-38-7
vasicine

B: 6159-55-3
(+)-vasicinol

Conditions

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

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

: (3S)-1,2,3,3a,4,9-hexahydropyrrolo[2,1-b]quinazolin-3-ol

Conditions

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

B: (3S)-1,2,3,3a,4,9-hexahydropyrrolo[2,1-b]quinazolin-3-ol

Conditions

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

: vasicine (R)-α-methoxy-α-(trifluoromethyl)phenylacetic acid ester

: 20445-33-4, 39637-99-5
(R)-methoxytrifluoromethylphenylacetyl chloride

: 6159-55-3
(+)-vasicinol

: vasicine (S)-α-methoxy-α-(trifluoromethyl)phenylacetic acid ester

: 6159-55-3
(+)-vasicinol

: 101385-90-4, 101930-07-8, 101979-03-7, 775-15-5
(R)-N-benzyl-3-hydroxypyrrolidine

Conditions

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

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

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

Downstream Products

101385-90-4

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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.