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CAS No.: | 6266-97-3 |
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Name: | 6,7-DIMETHOXY-3-METHYL-1,2,3,4-TETRAHYDROISOQUINOLINE HYDROCHLORIDE |
Molecular Structure: | |
Formula: | C12H18ClNO2 |
Molecular Weight: | 243.733 |
Synonyms: | Isoquinoline,1,2,3,4-tetrahydro-6,7-dimethoxy-3-methyl-, hydrochloride (9CI);6,7-Dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline hydrochloride;NSC 36661; |
Melting Point: | 250-252 °C |
Boiling Point: | 321.2 °C at 760 mmHg |
Flash Point: | 129.9 °C |
Appearance: | almost white to light yellow fine cryst. powder |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 37/39-26 |
PSA: | 30.49000 |
LogP: | 2.86880 |
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The Isoquinoline, 1, 2, 3, 4-tetrahydro-6, 7-dimethoxy-3-methyl-, hydrochloride (1:1), with the CAS registry number 6266-97-3, is also known as 6, 7-Dimethoxy-3-methyl-1, 2, 3, 4-tetrahydroisoquinolinium chloride. This chemical's molecular formula is C12H18ClNO2 and molecular weight is 243.73. What's more, its IUPAC name is 6, 7-Dimethoxy-3-methyl-1, 2, 3, 4-tetrahydroisoquinolin-2-ium chloride. In addition, this chemical's classification code is Drug / Therapeutic Agent. Besides, it must be stored in airtight containers and placed in a dry, cool place. Meanwhile, it should avoid contact oxidant, incompatible material.
Physical properties about Isoquinoline, 1, 2, 3, 4-tetrahydro-6, 7-dimethoxy-3-methyl-, hydrochloride (1:1) are: (1)ACD/LogP: 1.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.34; (4)ACD/LogD (pH 7.4): -0.03; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 3.96; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 18.46 Å2; (13)Flash Point: 129.9 °C; (14)Enthalpy of Vaporization: 56.29 kJ/mol; (15)Boiling Point: 321.2 °C at 760 mmHg; (16)Vapour Pressure: 0.000303 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical may cause inflammation to the skin or other mucous membranes. During using it, you should wear suitable gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1) SMILES: [Cl-].O(c1c(OC)cc2c(c1)CC([NH2+]C2)C)C
(2) InChI: InChI=1/C12H17NO2.ClH/c1-8-4-9-5-11(14-2)12(15-3)6-10(9)7-13-8;/h5-6,8,13H,4,7H2,1-3H3;1H
(3) InChIKey: AFFAKYIZHAGJMU-UHFFFAOYAO
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 272mg/kg (272mg/kg) | SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE BEHAVIORAL: TREMOR | Journal of Pharmacology and Experimental Therapeutics. Vol. 76, Pg. 258, 1942. |