(5-(((tert-Butoxycarbonyl)amino)methyl)pyridin-3-yl)boronic acid - ≥95% , CAS No.1309981-05-2

CAS: 1309981-05-2 Cat. No.: T1354716 Molecular Weight: 252.08 PubChem CID: 45789877

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: B(C1=CC(=CN=C1)CNC(=O)OC(C)(C)C)(O)O
• IUPAC Name: [5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridin-3-yl]boronic acid
• InChIKey: QPHNJNSTPOSZSM-UHFFFAOYSA-N
• INCHI: 1S/C11H17BN2O4/c1-11(2,3)18-10(15)14-6-8-4-9(12(16)17)7-13-5-8/h4-5,7,16-17H,6H2,1-3H3,(H,14,15)
• Isomeric SMILES: B(C1=CC(=CN=C1)CNC(=O)OC(C)(C)C)(O)O
• PubChem CID: 45789877
• Molecular Weight: 252.08

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridines and derivatives
• Alternative Parents: Heteroaromatic compounds Carbamate esters Boronic acids Organic metalloid salts Azacyclic compounds Organonitrogen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine - Carbamic acid ester - Heteroaromatic compound - Boronic acid derivative - Boronic acid - Azacycle - Organic metalloid salt - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Carbonyl group - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
• 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: 252.080 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 252.128 Da
• Monoisotopic Mass: 252.128 Da
• Topological Polar Surface Area: 91.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 281.000
• 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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