Benzyl (S)-(-)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylate p-toluenesulfonic acid salt supplier

Name
Benzyl (S)-(-)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylate p-toluenesulfonic acid salt
EINECS 406-960-0
CAS No. 77497-97-3
Article Data3
CAS DataBase
Density
Solubility
Melting Point 145-150 °C
Formula C₁₇H₁₇NO₂^.C₇H₈O₃S
Boiling Point 634.1 °C at 760 mmHg
Molecular Weight 439.532
Flash Point 337.3 °C
Transport Information UN 3077
Appearance white crystalline
Safety 61
Risk Codes 51/53
Molecular Structure
Hazard Symbols N
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;
PSA 101.08000
LogP 5.09560

Benzyl (S)-(-)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylate p-toluenesulfonic acid salt 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.

Product Name

Benzyl (S)-(-)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylate p-toluenesulfonic acid salt

Benzyl (S)-(-)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylate p-toluenesulfonic acid salt Specification

Related Products

Hot Products