1-Benzyloxycarbonyl-1,2,3,6-tetrahydropyridine-4-boronic acid pinacol ester - ≥98% , CAS No.286961-15-7

CAS: 286961-15-7 Cat. No.: B332548 Molecular Weight: 343.23 Beilstein Registry Number: 8571588 EC Number: 854-741-7

GRADE & PURITY ≥98%

Synonyms

BCP14209 | 2-sulfanylpyrimidine | Coumarin, 7-(geranyloxy)- | (1-((BENZYLOXY)CARBONYL)-1,2,3,6-TETRAHYDROPYRIDIN-4-YL)BORONIC ACID PINACOL ESTER | 1-Benzyloxycarbonyl-1,2,3,6-tetrahydropyridine-4-boronic acid pinacol ester | Benzyl 4-(4,4,5,5-tetramethyl-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

1-Benzyloxycarbonyl-1,2,3,6-tetrahydropyridine-4-boronic acid pinacol ester is a pyridine for proteomics research.

Specifications

Synonyms

BCP14209 | 2-sulfanylpyrimidine | Coumarin, 7-(geranyloxy)- | (1-((BENZYLOXY)CARBONYL)-1, 2, 3, 6-TETRAHYDROPYRIDIN-4-YL)BORONIC ACID PINACOL ESTER | 1-Benzyloxycarbonyl-1, 2, 3, 6-tetrahydropyridine-4-boronic acid pinacol ester | Benzyl 4-(4, 4, 5, 5-tetramethyl-

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504766257
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766257
• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CCN(CC2)C(=O)OCC3=CC=CC=C3
• IUPAC Name: benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
• InChIKey: QDSFHRPYZPQWEJ-UHFFFAOYSA-N
• INCHI: 1S/C19H26BNO4/c1-18(2)19(3,4)25-20(24-18)16-10-12-21(13-11-16)17(22)23-14-15-8-6-5-7-9-15/h5-10H,11-14H2,1-4H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CCN(CC2)C(=O)OCC3=CC=CC=C3
• Molecular Weight: 343.23
• Beilstein: 8571588
• Reaxy-Rn: 8571588
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8571588&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzyloxycarbonyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Hydropyridines Dioxaborolanes Carbamate esters Boronic acid esters Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organonitrogen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzyloxycarbonyl - Hydropyridine - Boronic acid ester - 1,3,2-dioxaborolane - Carbamic acid ester - Boronic acid derivative - Oxacycle - Azacycle - Organic metalloid salt - Organoheterocyclic compound - Organic nitrogen compound - Organonitrogen compound - Organic metalloid moeity - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
• 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

• Melt Point(°C): 88-97℃
• Molecular Weight: 343.200 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 343.195 Da
• Monoisotopic Mass: 343.195 Da
• Topological Polar Surface Area: 48.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 510.000
• 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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