CAS No.439-89-4,Gentiannine Suppliers

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Basic Information

Molecular Structure:
CAS No.:	439-89-4
Name:	Gentiannine
Article Data:	12

Formula:	C₁₀H₉NO₂
Molecular Weight:	175.187
Synonyms:	1H-Pyrano[3,4-c]pyridin-1-one,3,4-dihydro-5-vinyl- (8CI);Gentianine (6CI);Nicotinic acid, 4-(2-hydroxyethyl)-5-vinyl-,d-lactone (7CI);5-Vinyl-3,4-dihydropyrano[3,4-c]pyridin-1-one;NSC 606848;
EINECS:	200-258-5
Density:	1.225 g/cm³
Melting Point:	84-86℃
Boiling Point:	386.5 °C at 760 mmHg
Flash Point:	187.6 °C
PSA:	39.19000
LogP:	1.43750

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Specification

The 1H-Pyrano[3,4-c]pyridin-1-one,5-ethenyl-3,4-dihydro-, with the CAS registry number 439-89-4, is also known as 4-(2-Hydroxyethyl)-5-vinylnicotinic acid γ-lactone. It belongs to the product category of Alkaloids. This chemical's molecular formula is C₁₀H₉NO₂ and molecular weight is 175.184. Its systematic name is called 5-ethenyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-1-one. This chemical's classification codes are Drug / Therapeutic Agent; Natural Product.

Physical properties of 1H-Pyrano[3,4-c]pyridin-1-one,5-ethenyl-3,4-dihydro-: (1)ACD/LogP: 1.73; (2)#Freely Rotating Bonds: 1; (3)Index of Refraction: 1.604; (4)Molar Refractivity: 49.17 cm³; (5)Molar Volume: 142.9 cm³; (6)Surface Tension: 50.4 dyne/cm; (7)Density: 1.225 g/cm³; (8)Flash Point: 187.6 °C; (9)Enthalpy of Vaporization: 63.55 kJ/mol; (10)Boiling Point: 386.5 °C at 760 mmHg; (11)Vapour Pressure: 3.52E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1OCCc2c(cncc12)\C=C
(2)InChI: InChI=1/C10H9NO2/c1-2-7-5-11-6-9-8(7)3-4-13-10(9)12/h2,5-6H,1,3-4H2
(3)InChIKey: DFNZYFAJQPLJFI-UHFFFAOYAD

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	250mg/kg (250mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Pharmaceutica Acta Helvetiae. Vol. 26, Pg. 333, 1951.
mouse	LD50	oral	500mg/kg (500mg/kg)		Journal of Ethnopharmacology. Vol. 7, Pg. 1, 1983.
mouse	LD50	subcutaneous	500mg/kg (500mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Pharmaceutica Acta Helvetiae. Vol. 26, Pg. 333, 1951.
mouse	LDLo	intraperitoneal	400mg/kg (400mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Planta Medica. Vol. 25, Pg. 258, 1974.
rat	LD50	intraperitoneal	276mg/kg (276mg/kg)		Journal of Pharmaceutical Sciences. Vol. 63, Pg. 1341, 1974.