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| CAS No.: | 10097-84-4 |
|---|---|
| Name: | Tetrahydropalmatine |
| Molecular Structure: | |
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| Formula: | C21H25NO4 |
| Molecular Weight: | 355.434 |
| Synonyms: | Rotundine;5,8,13,13a-Tetrahydro-2,3,9,10-tetramethoxy-6H-dibenzo[a,g] quinolizine; |
| EINECS: | 1592732-453-0 |
| Density: | 1.23 g/cm3 |
| Boiling Point: | 482.9 °C at 760 mmHg |
| Flash Point: | 138.7 °C |
| Appearance: | light yellow powder crystal |
| Safety: | 24/25 |
| PSA: | 40.16000 |
| LogP: | 3.31440 |
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Specification
The Tetrahydropalmatine, with the CAS registry number 10097-84-4, is also known as 6H-Dibenzo(a,g)quinolizine, 5,8,13,13alpha-tetrahydro-2,3,9,10-tetramethoxy-. It belongs to the product categories of Alkaloids; Miscellaneous Natural Products. This chemical's molecular formula is C21H25NO4 and molecular weight is 355.4275. Its IUPAC name is called (13alphaS)-2,3,9,10-tetramethoxy-6,8,13,13alpha-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline. This chemical's classification codes are Adrenergic Agents; Analgesics; Analgesics, non-narcotic; Anti-arrhythmia Agents; Antihypertensive Agents; Antipsychotic Agents; Calcium Channel Blockers; Cardiovascular Agents; Central; Nervous System Agents; Central; Nervous System Depressants; Dopamine Agents; Dopamine antagonists; Membrane Transport Modulators; Neurotransmitter Agents; Peripheral Nervous System Agents; Psychotropic Drugs; Sensory System Agents; Tranquilizing Agents. Tetrahydropalmatine (THP) is an alkaloid found in several different plant species, mainly in the Corydalis family, but also in other plants such as Stephania rotunda. These plants have traditional uses in Chinese herbal medicine.
Physical properties of Tetrahydropalmatine: (1)ACD/LogP: 3.70; (2)ACD/LogD (pH 5.5): 2.64; (3)ACD/LogD (pH 7.4): 3.65; (4)ACD/BCF (pH 5.5): 33.16; (5)ACD/BCF (pH 7.4): 337.87; (6)ACD/KOC (pH 5.5): 212.85; (7)ACD/KOC (pH 7.4): 2168.52; (8)#H bond acceptors: 5; (9)#Freely Rotating Bonds: 4; (10)Index of Refraction: 1.608; (11)Molar Refractivity: 99.83 cm3; (12)Molar Volume: 288.4 cm3; (13)Surface Tension: 51.8 dyne/cm; (14)Density: 1.23 g/cm3; (15)Flash Point: 138.7 °C; (16)Enthalpy of Vaporization: 74.79 kJ/mol; (17)Boiling Point: 482.9 °C at 760 mmHg; (18)Vapour Pressure: 1.76E-09 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OC
(2)Isomeric SMILES: COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OC
(3)InChI: InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m0/s1
(4)InChIKey: AEQDJSLRWYMAQI-KRWDZBQOSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 100mg/kg (100mg/kg) | French Medicament Patent Document. Vol. #4818M, |