tert-butyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;4-methylbenzenesulfonic acid

Base Information

• Chemical Name: tert-butyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;4-methylbenzenesulfonic acid
• CAS No.: 79276-06-5
• Molecular Formula: C21H27NO5S
• Molecular Weight: 405.515
• European Community (EC) Number: 616-672-9
• DSSTox Substance ID: DTXSID60512270
• Mol file: 79276-06-5.mol

Synonyms:79276-06-5;tert-butyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;4-methylbenzenesulfonic acid;DTXSID60512270;4-Methylbenzene-1-sulfonic acid--tert-butyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate (1/1)

Chemical Property of tert-butyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;4-methylbenzenesulfonic acid

Chemical Property:

• PSA: 101.08000
• LogP: 4.69390
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 405.16099414
• Heavy Atom Count: 28
• Complexity: 489

Purity/Quality:

98%Min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)(C)OC(=O)C1CC2=CC=CC=C2CN1
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)(C)OC(=O)[C@@H]1CC2=CC=CC=C2CN1

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