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Gentiannine

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Name

Gentiannine

EINECS 200-258-5
CAS No. 439-89-4 Density 1.225 g/cm3
PSA 39.19000 LogP 1.43750
Solubility N/A Melting Point 84-86℃
Formula C10H9NO2 Boiling Point 386.5 °C at 760 mmHg
Molecular Weight 175.187 Flash Point 187.6 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 439-89-4 (Gentiannine) Hazard Symbols N/A
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;

Article Data 12

Gentiannine 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.

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