3-Cyano-2-morpholinopyridine-5-boronic acid, pinacol ester - ≥96% , CAS No.1356068-62-6

CAS: 1356068-62-6 Cat. No.: C181275 Molecular Weight: 315.2

GRADE & PURITY ≥96%

Synonyms

2-(4-Morpholinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinonitrile | AKOS016001087 | DTXSID20682387 | 3-Cyano-2-morpholinopyridine-5-boronic acid, pinacol ester | MFCD16996767 | MB21547 | 2-(Morpholin-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxa

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-(4-Morpholinyl)-5-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)nicotinonitrile | AKOS016001087 | DTXSID20682387 | 3-Cyano-2-morpholinopyridine-5-boronic acid, pinacol ester | MFCD16996767 | MB21547 | 2-(Morpholin-4-yl)-5-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxa

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(N=C2)N3CCOCC3)C#N
• IUPAC Name: 2-morpholin-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
• InChIKey: KMOMTJKORSQJNI-UHFFFAOYSA-N
• INCHI: 1S/C16H22BN3O3/c1-15(2)16(3,4)23-17(22-15)13-9-12(10-18)14(19-11-13)20-5-7-21-8-6-20/h9,11H,5-8H2,1-4H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(N=C2)N3CCOCC3)C#N
• Molecular Weight: 315.2
• Reaxy-Rn: 32709802
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=32709802&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass 3-pyridinecarbonitriles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: 3-pyridinecarbonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-pyridinecarbonitriles
• Alternative Parents: Dialkylarylamines Aminopyridines and derivatives Morpholines Imidolactams Heteroaromatic compounds Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Nitriles Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dialkylarylamine - 3-pyridinecarbonitrile - Aminopyridine - Morpholine - Oxazinane - Imidolactam - Boronic acid ester - 1,3,2-dioxaborolane - Heteroaromatic compound - Boronic acid derivative - Dialkyl ether - Ether - Carbonitrile - Nitrile - Oxacycle - Azacycle - Organic metalloid salt - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organic metalloid moeity - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Amine - Cyanide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 3-pyridinecarbonitriles. These are organic compounds containing a pyridine ring substituted at the 3-position by a carbonitrile 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

• Molecular Weight: 315.200 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 315.175 Da
• Monoisotopic Mass: 315.175 Da
• Topological Polar Surface Area: 67.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 468.000
• 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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