5-(Ethoxycarbonyl)-6-methylpyridine-3-boronic acid, pinacol ester - ≥98% , CAS No.1150561-58-2

CAS: 1150561-58-2 Cat. No.: E179684 Peso molecular: 291.2 Número EC: 802-085-7

GRADE & PURITY ≥98%

Synonyms

MFCD12026091 | AT14317 | SB13187 | J-003230 | BS-19434 | Ethyl 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinate | 1150561-58-2 | DTXSID50675060 | Ethyl2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinate | ethyl 2-methyl-5-

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

MFCD12026091 | AT14317 | SB13187 | J-003230 | BS-19434 | Ethyl 2-methyl-5-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)nicotinate | 1150561-58-2 | DTXSID50675060 | Ethyl2-methyl-5-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)nicotinate | ethyl 2-methyl-5-

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(N=C2)C)C(=O)OCC
• IUPAC Name: ethyl 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
• InChIKey: JKRVLCLHODKBDC-UHFFFAOYSA-N
• INCHI: 1S/C15H22BNO4/c1-7-19-13(18)12-8-11(9-17-10(12)2)16-20-14(3,4)15(5,6)21-16/h8-9H,7H2,1-6H3
• Isómeros SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(N=C2)C)C(=O)OCC
• Peso molecular: 291.2
• Reaxy-Rn: 35139510
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=35139510&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: Methylpyridines Heteroaromatic compounds Dioxaborolanes Boronic acid esters Carboxylic acid esters Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - Methylpyridine - Boronic acid ester - 1,3,2-dioxaborolane - Heteroaromatic compound - Boronic acid derivative - Carboxylic acid ester - Oxacycle - Azacycle - Organic metalloid salt - Carboxylic acid derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing 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

Propiedades químicas y físicas

• Peso molecular: 291.150 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 291.164 Da
• Monoisotopic Mass: 291.164 Da
• Topological Polar Surface Area: 57.700 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 383.000
• 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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