2-Amino-4-(trifluoromethyl)pyridine-5-boronic acid pinacol ester - ≥95% , CAS No.944401-57-4

CAS: 944401-57-4 Cat. No.: A128909 Molecular Weight: 288.07 Beilstein Registry Number: 15519102

GRADE & PURITY ≥95%

Synonyms

C12H16BF3N2O2 | SCHEMBL855843 | BS-17911 | (6-AMINO-4-(TRIFLUOROMETHYL)PYRIDIN-3-YL)BORONIC ACID PINACOL ESTER | RB2102 | SB82299 | 2-AMINO-4-(TRIFLUOROMETHYL)PYRIDINE-5-BORONIC ACID PINACOL ESTER | 4-(trifluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxabo

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Overview

Application

2-Amino-4-(trifluoromethyl)pyridine-5-boronic acid pinacol ester is used as pharmaceutical intermediate.

Specifications

Synonyms

C12H16BF3N2O2 | SCHEMBL855843 | BS-17911 | (6-AMINO-4-(TRIFLUOROMETHYL)PYRIDIN-3-YL)BORONIC ACID PINACOL ESTER | RB2102 | SB82299 | 2-AMINO-4-(TRIFLUOROMETHYL)PYRIDINE-5-BORONIC ACID PINACOL ESTER | 4-(trifluoromethyl)-5-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxabo

Specifications & Purity

≥95%

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

≥95%

Names and Identifiers

• Pubchem Sid: 488201849
• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CN=C(C=C2C(F)(F)F)N
• IUPAC Name: 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-amine
• InChIKey: AHNBKJSRXQDYEO-UHFFFAOYSA-N
• INCHI: 1S/C12H16BF3N2O2/c1-10(2)11(3,4)20-13(19-10)8-6-18-9(17)5-7(8)12(14,15)16/h5-6H,1-4H3,(H2,17,18)
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CN=C(C=C2C(F)(F)F)N
• Molecular Weight: 288.07
• Beilstein: 15519102
• Reaxy-Rn: 15519102
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15519102&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Aminopyridines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminopyridines and derivatives
• Alternative Parents: Imidolactams Heteroaromatic compounds Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Azacyclic compounds Primary amines Organooxygen compounds Organometalloid compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminopyridine - Imidolactam - Boronic acid ester - Heteroaromatic compound - 1,3,2-dioxaborolane - Boronic acid derivative - Oxacycle - Azacycle - Organic metalloid salt - Organooxygen compound - Organonitrogen compound - Organofluoride - Organic metalloid moeity - Organohalogen compound - Alkyl fluoride - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Primary amine - Alkyl halide - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminopyridines and derivatives. These are organic heterocyclic compounds containing an amino group attached to a pyridine ring.
• 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

• Solubility: Slightly soluble in water.
• Sensitivity: Light sensitive
• Molecular Weight: 288.080 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 288.126 Da
• Monoisotopic Mass: 288.126 Da
• Topological Polar Surface Area: 57.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 360.000
• 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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