1-N-Boc-piperidine-4-boronicacidpinacolester - ≥97% , CAS No.1048970-17-7

CAS: 1048970-17-7 Cat. No.: I165646 Molecular Weight: 311.22 EC Number: 686-917-2

GRADE & PURITY ≥97%

Synonyms

J-524617 | Z1741970852 | AC-33870 | 1-N-Boc-piperidine-4-boronic acid pinacol ester | 1-BOC-PIPERIDINE-4-BORONIC ACID PINACOL ESTER | A22844 | O,O-Diethyl-O-(2,4-dichloor-fenyl)-monothiofosfaat [Dutch] | tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborola

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Synonyms

J-524617 | Z1741970852 | AC-33870 | 1-N-Boc-piperidine-4-boronic acid pinacol ester | 1-BOC-PIPERIDINE-4-BORONIC ACID PINACOL ESTER | A22844 | O, O-Diethyl-O-(2, 4-dichloor-fenyl)-monothiofosfaat [Dutch] | tert-butyl 4-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborola

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light

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: B1(OC(C(O1)(C)C)(C)C)C2CCN(CC2)C(=O)OC(C)(C)C
• IUPAC Name: tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate
• InChIKey: IBLQMWKHENBVJE-UHFFFAOYSA-N
• INCHI: 1S/C16H30BNO4/c1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17/h12H,8-11H2,1-7H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2CCN(CC2)C(=O)OC(C)(C)C
• Molecular Weight: 311.22
• Reaxy-Rn: 20622769
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20622769&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Piperidinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Piperidinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidinecarboxylic acids
• Alternative Parents: Dioxaborolanes Carbamate esters Boronic acid esters Tertiary amines Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organic oxides Monoalkylboranes Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Piperidinecarboxylic acid - Boronic acid ester - 1,3,2-dioxaborolane - Carbamic acid ester - Boronic acid derivative - Tertiary amine - Oxacycle - Azacycle - Organic metalloid salt - Alkylborane - Amine - Monoalkylborane - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as piperidinecarboxylic acids. These are compounds containing a piperidine ring which bears a carboxylic acid 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): 60-65 °C
• Molecular Weight: 311.200 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 311.227 Da
• Monoisotopic Mass: 311.227 Da
• Topological Polar Surface Area: 48.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 406.000
• 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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