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