ácido 5-(morfolina-4-carbonil)piridina-3-borónico, éster de pinacol - ≥95% , CAS No.1073371-92-2

CAS: 1073371-92-2 Cat. No.: M179271 Peso molecular: 318.2

GRADE & PURITY ≥95%

Synonyms

Morpholino(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl)methanone; | SCHEMBL4789186 | (Morpholin-4-yl)[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl]methanone | 5-(Morpholine-4-carbonyl)pyridin-3-ylboronic acid pinacol ester |

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Morpholino(5-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)pyridin-3-yl)methanone; | SCHEMBL4789186 | (Morpholin-4-yl)[5-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)pyridin-3-yl]methanone | 5-(Morpholine-4-carbonyl)pyridin-3-ylboronic acid pinacol ester |

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CN=C2)C(=O)N3CCOCC3
• IUPAC Name: morpholin-4-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl]methanone
• InChIKey: IEAOXNVWSKRLFT-UHFFFAOYSA-N
• INCHI: 1S/C16H23BN2O4/c1-15(2)16(3,4)23-17(22-15)13-9-12(10-18-11-13)14(20)19-5-7-21-8-6-19/h9-11H,5-8H2,1-4H3
• Isómeros SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CN=C2)C(=O)N3CCOCC3
• Peso molecular: 318.2
• Reaxy-Rn: 18773079
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18773079&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Morpholine carboxylic acids and derivatives
• Alternative Parents: Pyridinecarboxylic acids and derivatives Tertiary carboxylic acid amides Heteroaromatic compounds Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organoboron compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Morpholine-4-carboxylic acid or derivatives - Pyridine carboxylic acid or derivatives - Pyridine - Boronic acid ester - 1,3,2-dioxaborolane - Tertiary carboxylic acid amide - Heteroaromatic compound - Carboxamide group - Boronic acid derivative - Azacycle - Organic metalloid salt - Oxacycle - Carboxylic acid derivative - Dialkyl ether - Ether - Organic oxide - Organoboron compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Organic salt - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as morpholine carboxylic acids and derivatives. These are heterocyclic compounds containing a morpholine ring substituted by one or more carboxylic acid groups (or derivative thereof).
• 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

Propiedades químicas y físicas

• Peso molecular: 318.200 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 318.175 Da
• Monoisotopic Mass: 318.175 Da
• Topological Polar Surface Area: 60.900 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 435.000
• 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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