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| CAS No.: | 82586-62-7 |
|---|---|
| Name: | 1,2,3,4-Tetrahydro-6,7-dimethoxy-3-isoquinolinecarboxylic acid hydrochloride |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C12H15NO4.HCl |
| Molecular Weight: | 273.716 |
| Synonyms: | 6,7-Dimethoxy-L-1,2,3,4-tetrahydroisoquinoline 3-carboxylic acid hydrochloride;3-Isoquinolinecarboxylicacid, 1,2,3,4-tetrahydro-6,7-dimethoxy-, hydrochloride, (3S)- (9CI);3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-6,7-dimethoxy-,hydrochloride, (S)-;3-Isoquinolinecarboxylicacid, 1,2,3,4-tetrahydro-6,7-dimethoxy-, hydrochloride (1:1), (3S)-;(S)-6,7-Dimethoxy-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid hydrochloride; |
| EINECS: | 255-610-1 |
| Melting Point: | 280-285 °C |
| Boiling Point: | 434.8 °C at 760 mmHg |
| Flash Point: | 216.7 °C |
| Appearance: | off-white crystalline powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 67.79000 |
| LogP: | 1.93350 |
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Specification
The 1,2,3,4-Tetrahydro-6,7-dimethoxy-3-isoquinolinecarboxylic acid, with the CAS registry number 82586-62-7, is also known as (S)-6,7-Dimethoxy-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid hydrochloride. It belongs to the product categories of Carboxylic Acids; Quinolines, Isoquinolines & Quinoxalines; Chiral Reagents; Heterocycles; Intermediates & Fine Chemicals; Pharmaceuticals; Carboxylic Acids;Chiral Building Blocks; Heterocyclic Building Blocks; Isoquinolines. This chemical's molecular formula is C12H15NO4.HCl and molecular weight is 273.71. What's more, its systematic name is (3S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride. This chemical should be sealed and stored in a cool and dry place. You should ensure that the workshop is well ventilated or equipped with exhaust devices.
Physical properties of 1,2,3,4-Tetrahydro-6,7-dimethoxy-3-isoquinolinecarboxylic acid are: (1)ACD/LogP: 0.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.9; (4)ACD/LogD (pH 7.4): -1.92; (5)ACD/BCF (pH 5.5): 1; (6)ACD/KOC (pH 5.5): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 3; (10)Flash Point: 216.7 °C; (12)Enthalpy of Vaporization: 72.83 kJ/mol; (13)Boiling Point: 434.8 °C at 760 mmHg; (14)Vapour Pressure: 2.49E-08 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)SMILES: Cl.O=C(O)[C@H]2NCc1cc(OC)c(OC)cc1C2
(2)InChI: InChI=1S/C12H15NO4.ClH/c1-16-10-4-7-3-9(12(14)15)13-6-8(7)5-11(10)17-2;/h4-5,9,13H,3,6H2,1-2H3,(H,14,15);1H/t9-;/m0./s1
(3)InChIKey: ROWPWZMWICGKBY-FVGYRXGTSA-N