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| CAS No.: | 6080-33-7 |
|---|---|
| Name: | SINOMENINE HYDROCHLORIDE |
| Molecular Structure: | |
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| Formula: | C19H24ClNO4 |
| Molecular Weight: | 365.857 |
| Synonyms: | 9a,13a,14a-Morphinan-6-one, 7,8-didehydro-4-hydroxy-3,7-dimethoxy-17-methyl-,hydrochloride (8CI);Morphinan-6-one,7,8-didehydro-4-hydroxy-3,7-dimethoxy-17-methyl-, hydrochloride, (9a,13a,14a)- (9CI);Sinomenine hydrochloride (6CI,7CI);Cucoline, hydrochloride;NSC76021;Sinomenin hydrochloride; |
| Melting Point: | 231.0 to 235.0 °C |
| Boiling Point: | 536 °C at 760 mmHg |
| Flash Point: | 278 °C |
| Safety: | 24/25 |
| PSA: | 59.00000 |
| LogP: | 2.75800 |
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Specification
The Morphinan-6-one,7,8-didehydro-4-hydroxy-3,7-dimethoxy-17-methyl-, hydrochloride (1:1), (9a,13a,14a)-, with CAS registry number 6080-33-7, belongs to the following product category: APIs. It has the systematic name of (9α,13α,14α)-4-hydroxy-3,7-dimethoxy-17-methyl-7,8-didehydromorphinan-6-one hydrochloride. And the chemical formula of this chemical is C19H24ClNO4. Its classification code is Drug / Therapeutic Agent.
Physical properties of Morphinan-6-one,7,8-didehydro-4-hydroxy-3,7-dimethoxy-17-methyl-, hydrochloride (1:1), (9a,13a,14a)-: (1)ACD/LogP: 1.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 0.89; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 2.32; (6)ACD/KOC (pH 5.5): 1.3; (7)ACD/KOC (pH 7.4): 50.62; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 59 Å2; (12)Flash Point: 278 °C; (13)Enthalpy of Vaporization: 84.31 kJ/mol; (14)Boiling Point: 536 °C at 760 mmHg; (15)Vapour Pressure: 4.19E-12 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Cl.CO/C3=C/[C@@H]4[C@@H]2Cc1ccc(OC)c(O)c1[C@]4(CCN2C)CC3=O
(2)InChI: InChI=1/C19H23NO4.ClH/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19;/h4-5,9,12-13,22H,6-8,10H2,1-3H3;1H/t12-,13+,19-;/m1./s1
(3)InChIKey: YMEVIMJAUHZFMW-VUIDNZEBBK
(4)Std. InChI: InChI=1S/C19H23NO4.ClH/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19;/h4-5,9,12-13,22H,6-8,10H2,1-3H3;1H/t12-,13+,19-;/m1./s1
(5)Std. InChIKey: YMEVIMJAUHZFMW-VUIDNZEBSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | subcutaneous | 4830ug/kg (4.83mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: CYANOSIS LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Nippon Yakurigaku Zasshi. Japanese Journal of Pharmacology. Vol. 52 |