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| CAS No.: | 77497-97-3 |
|---|---|
| Name: | Benzyl (S)-(-)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylate p-toluenesulfonic acid salt |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C17H17NO2.C7H8O3S |
| Molecular Weight: | 439.532 |
| Synonyms: | (S)-1,2,3,4-Tetrahydro-3-isoquinoline-carboxylic acid benzyl ester PTSA salt;(3S)-Benzyl-1,2,3,4-tetrahydroisoquinoleine-3-carboxylate-4-toluenesulfonate;Phenylmethyl(3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;S)-1,2,3,4,-Tetrahydro-3-isoquinolinecarboxylic Acid benzyl ester p-toluenesulfonic acid salt; |
| EINECS: | 406-960-0 |
| Melting Point: | 145-150 °C |
| Boiling Point: | 634.1 °C at 760 mmHg |
| Flash Point: | 337.3 °C |
| Appearance: | white crystalline |
| Hazard Symbols: |
 N
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| Risk Codes: | 51/53 |
| Safety: | 61 |
| Transport Information: | UN 3077 |
| PSA: | 101.08000 |
| LogP: | 5.09560 |
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Specification
The systematic name of this chemical is benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate 4-methylbenzenesulfonate. With the CAS registry number 77497-97-3, it is also named as 3-isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-, phenylmethyl ester, (3S)-, 4-methylbenzenesulfonate (1:1). The product's categories are pharmaceutical intermediates, chiral building blocks, heterocyclic building blocks and isoquinolines. It is white crystalline which is used as Quinapril intermediates. And it should be sealed in the container and placed in dark aera.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.36; (4)ACD/LogD (pH 7.4): 1.18; (5)ACD/BCF (pH 5.5): 1.59; (6)ACD/BCF (pH 7.4): 1.05; (7)ACD/KOC (pH 5.5): 9.42; (8)ACD/KOC (pH 7.4): 6.23; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Enthalpy of Vaporization: 98.51 kJ/mol; (13)Boiling Point: 634.1 °C at 760 mmHg; (14)Vapour Pressure: 5.98E-17 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following: It is toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. So people should avoid release to the environment. And it refer to special instructions / safety data sheets.
People can use the following data to convert to the molecule structure.
1. SMILES: OS(=O)(=O)c1ccc(C)cc1.O=C(OCc1ccccc1)[C@@H]2Cc3ccccc3CN2;
2. InChI: InChI=1/C17H17NO2.C7H8O3S/c19-17(20-12-13-6-2-1-3-7-13)16-10-14-8-4-5-9-15(14)11-18-16;1-6-2-4-7(5-3-6)11(8,9)10/h1-9,16,18H,10-12H2;2-5H,1H3,(H,8,9,10)/t16-;/m0./s1.