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| CAS No.: | 70877-75-7 |
|---|---|
| Name: | O-Desmethyl Quinidine |
| Molecular Structure: | |
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| Formula: | C19H22N2O2 |
| Molecular Weight: | 310.396 |
| Synonyms: | 6'-Hydroxycinchonine;Cupreidine;O-Demethylquinidine;O-Desmethylquinidine; |
| Density: | 1.286 g/cm3 |
| Melting Point: | 186-190 °C |
| Boiling Point: | 514.572 °C at 760 mmHg |
| Flash Point: | 265.004 °C |
| PSA: | 56.59000 |
| LogP: | 2.80810 |
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Specification
The Cinchonan-6',9-diol,(9S)-, with CAS registry number 70877-75-7, belongs to the following product categories: (1)Intermediates & Fine Chemicals; (2)Metabolites & Impurities; (3)Pharmaceuticals. It has the systematic name of (9R)-cinchonan-6',9-diol. Its classification code is Drug / Therapeutic Agent. And the chemical formula of this chemical is C19H22N2O2.
Physical properties of Cinchonan-6',9-diol,(9S)-: (1)ACD/LogP: 2.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 0.546; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 6.718; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 56.59 Å2; (12)Index of Refraction: 1.677; (13)Molar Refractivity: 90.953 cm3; (14)Molar Volume: 241.444 cm3; (15)Polarizability: 36.056×10-24cm3; (16)Surface Tension: 64.917 dyne/cm; (17)Density: 1.286 g/cm3; (18)Flash Point: 265.004 °C; (19)Enthalpy of Vaporization: 82.78 kJ/mol; (20)Boiling Point: 514.572 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: C=CC1CN2CCC1CC2[C@@H](c3ccnc4c3cc(cc4)O)O
(2)InChI: InChI=1/C19H22N2O2/c1-2-12-11-21-8-6-13(12)9-18(21)19(23)15-5-7-20-17-4-3-14(22)10-16(15)17/h2-5,7,10,12-13,18-19,22-23H,1,6,8-9,11H2/t12?,13?,18?,19-/m1/s1
(3)InChIKey: VJFMSYZSFUWQPZ-BXJNULTDBE
(4)Std. InChI: InChI=1S/C19H22N2O2/c1-2-12-11-21-8-6-13(12)9-18(21)19(23)15-5-7-20-17-4-3-14(22)10-16(15)17/h2-5,7,10,12-13,18-19,22-23H,1,6,8-9,11H2/t12?,13?,18?,19-/m1/s1
(5)Std. InChIKey: VJFMSYZSFUWQPZ-BXJNULTDSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 304mg/kg (304mg/kg) | Journal of Medicinal Chemistry. Vol. 22, Pg. 1014, 1979. |