tert-Butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinoline-2(1H)-carboxylate - ≥97% , CAS No.893566-72-8

CAS: 893566-72-8 Cat. No.: T590596 Molecular Weight: 359.28 EC Number: 851-908-6 PubChem CID: 52987621

GRADE & PURITY ≥97%

Synonyms

2-Boc-1,2,3,4-tetrahydroisoquinoline-6-boronic Acid Pinacol Ester | DTXSID50680917 | SB18412 | AS-39609 | TERT-BUTYL6-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-3,4-DIHYDROISOQUINOLINE-2(1H)-CARBOXYLATE | LPCZUBQFSBAHID-UHFFFAOYSA-N | tert-butyl 6-(4,4

Storage

Store at 2-8°C,Protected from light,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

2-Boc-1, 2, 3, 4-tetrahydroisoquinoline-6-boronic Acid Pinacol Ester | DTXSID50680917 | SB18412 | AS-39609 | TERT-BUTYL6-(4, 4, 5, 5-TETRAMETHYL-1, 3, 2-DIOXABOROLAN-2-YL)-3, 4-DIHYDROISOQUINOLINE-2(1H)-CARBOXYLATE | LPCZUBQFSBAHID-UHFFFAOYSA-N | tert-butyl 6-(4, 4

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504771083
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771083
• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(CN(CC3)C(=O)OC(C)(C)C)C=C2
• IUPAC Name: tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
• InChIKey: LPCZUBQFSBAHID-UHFFFAOYSA-N
• INCHI: 1S/C20H30BNO4/c1-18(2,3)24-17(23)22-11-10-14-12-16(9-8-15(14)13-22)21-25-19(4,5)20(6,7)26-21/h8-9,12H,10-11,13H2,1-7H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(CN(CC3)C(=O)OC(C)(C)C)C=C2
• PubChem CID: 52987621
• Molecular Weight: 359.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Tetrahydroisoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Tetrahydroisoquinolines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetrahydroisoquinolines
• Alternative Parents: Benzenoids Dioxaborolanes Carbamate esters Boronic acid esters Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetrahydroisoquinoline - Benzenoid - Boronic acid ester - 1,3,2-dioxaborolane - Carbamic acid ester - Boronic acid derivative - Oxacycle - Azacycle - Organic metalloid salt - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.
• External Descriptors: Not available

Data sources

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

Chemical and Physical Properties

• Molecular Weight: 359.300 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 359.227 Da
• Monoisotopic Mass: 359.227 Da
• Topological Polar Surface Area: 48.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 526.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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: 1

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