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(S)-(-)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylate p-toluenesulfonic acid salt - ≥97.0%, high purity , CAS No.77497-97-3

COA

Grade & Purity:

≥97%

Cas Number: 77497-97-3
Molecular Weight: 439.52
EC Number: 406-960-0
MDL number: MFCD00799478
PubChem CID: 12766750
PubChem SID: 504767229

In stock

Item Number

T128581

Grouped product items
SKU	Size	Availability	Price
T128581-5g	5g	8	$9.90
T128581-25g	25g	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$15.90
T128581-100g	100g	1	$56.90

Basic Description

Synonyms	(s)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid benzyl ester tosylate \| Benzyl (S)-(-)-1,2,3,4-tetrahydro-3-isoquinoline-carboxylate p-toluenesulfonic acid salt \| Benzyl (S)-(-)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylate p-toluenesulfonic acid salt
Specifications & Purity	≥97%
Biochemical and Physiological Mechanisms	用于制备新型抗真菌剂
Shipped In	Normal
Product Description	Used to prepare a novel class of antifungal agents

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic acids and derivatives
  - Class Carboxylic acids and derivatives
    - Subclass Amino acids, peptides, and analogues
      - Level5 Amino acids and derivatives
        Level6 Alpha amino acids and derivatives
        Level7 Alpha amino acid esters

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Amino acids, peptides, and analogues
Intermediate Tree Nodes	Amino acids and derivatives - Alpha amino acids and derivatives
Direct Parent	Alpha amino acid esters
Alternative Parents	p-Methylbenzenesulfonates Tosyl compounds Tetrahydroisoquinolines Benzyloxycarbonyls 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Aralkylamines Sulfonyls Organosulfonic acids Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Dialkylamines Carbonyl compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Not available
Substituents	Alpha-amino acid ester - P-methylbenzenesulfonate - Benzyloxycarbonyl - Tetrahydroisoquinoline - Tosyl compound - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Aralkylamine - Toluene - Monocyclic benzene moiety - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Carboxylic acid ester - Secondary amine - Monocarboxylic acid or derivatives - Secondary aliphatic amine - Azacycle - Organoheterocyclic compound - Amine - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

Pubchem Sid	504767229
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504767229
IUPAC Name	benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;4-methylbenzenesulfonic acid
INCHI	InChI=1S/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
InChIKey	PSMBIFNNFMRIMV-NTISSMGPSA-N
Smiles	CC1=CC=C(C=C1)S(=O)(=O)O.C1C(NCC2=CC=CC=C21)C(=O)OCC3=CC=CC=C3
Isomeric SMILES	CC1=CC=C(C=C1)S(=O)(=O)O.C1[C@H](NCC2=CC=CC=C21)C(=O)OCC3=CC=CC=C3
WGK Germany	2
PubChem CID	12766750
Molecular Weight	439.52

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

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Analytical Chart:

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Lot Number	Certificate Type	Date	Item
E2014027	Certificate of Analysis	Mar 08, 2024	T128581

Chemical and Physical Properties

Melt Point(°C)	145-150°C
Molecular Weight	439.500 g/mol
XLogP3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	439.145 Da
Monoisotopic Mass	439.145 Da
Topological Polar Surface Area	101.000 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	531.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	2

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