Welcome to LookChem.com Sign In|Join Free
  • or
Home > Products >  > 

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

Related Products

Hot Products

Name

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

EINECS 406-960-0
CAS No. 77497-97-3 Density N/A
PSA 101.08000 LogP 5.09560
Solubility N/A 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 Molecular Structure of 77497-97-3 (Benzyl (S)-(-)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylate p-toluenesulfonic acid salt) Hazard Symbols DangerousN
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;

Article Data 3

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.

Post a RFQ

Enter 15 to 2000 letters.Word count: 0 letters

Attach files(File Format: Jpeg, Jpg, Gif, Png, PDF, PPT, Zip, Rar,Word or Excel Maximum File Size: 3MB)

1

What can I do for you?
Get Best Price

Get Best Price for 77497-97-3