[1-(tert-Butoxycarbonyl)-1,2,3,6-tetrahydropyridin-4-yl]boronic acid(contains varying amounts of Anhydride) - ≥97% , CAS No.844501-00-4

CAS: 844501-00-4 Cat. No.: T195251 Molecular Weight: 227.07 EC Number: 886-505-4 PubChem CID: 21931462

GRADE & PURITY ≥97%

Synonyms

(1-(tert-Butoxycarbonyl)-1,2,3,6-tetrahydropyridin-4-yl)boronicacid | FT-0744919 | [1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid | (N-t-butoxycarbonyl-1,2,3,6-tetrahydropyridin-4-yl)boronic acid | WHYUAGZAHLUISP-UHFFFAOYSA

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

(1-(tert-Butoxycarbonyl)-1, 2, 3, 6-tetrahydropyridin-4-yl)boronicacid | FT-0744919 | [1-[(2-methylpropan-2-yl)oxycarbonyl]-3, 6-dihydro-2H-pyridin-4-yl]boronic acid | (N-t-butoxycarbonyl-1, 2, 3, 6-tetrahydropyridin-4-yl)boronic acid | WHYUAGZAHLUISP-UHFFFAOYSA

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: B(C1=CCN(CC1)C(=O)OC(C)(C)C)(O)O
• IUPAC Name: [1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid
• InChIKey: WHYUAGZAHLUISP-UHFFFAOYSA-N
• INCHI: 1S/C10H18BNO4/c1-10(2,3)16-9(13)12-6-4-8(5-7-12)11(14)15/h4,14-15H,5-7H2,1-3H3
• Isomeric SMILES: B(C1=CCN(CC1)C(=O)OC(C)(C)C)(O)O
• PubChem CID: 21931462
• Molecular Weight: 227.07

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Hydropyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Hydropyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydropyridines
• Alternative Parents: Carbamate esters Boronic acids Organic metalloid salts Azacyclic compounds Organonitrogen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Hydropyridine - Carbamic acid ester - Boronic acid - Boronic acid derivative - Azacycle - Organic metalloid salt - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hydropyridines. These are compounds containing a hydrogenated pyridine ring (i.e. containing less than the maximum number of double bonds.).
• 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: 227.070 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 227.133 Da
• Monoisotopic Mass: 227.133 Da
• Topological Polar Surface Area: 70.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 296.000
• 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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