3-Cyanophenylboronic acid MIDA ester - ≥97% , CAS No.1257738-14-9

CAS: 1257738-14-9 Cat. No.: C166753 Fórmula: C₁₂H₁₁BN₂O₄ Peso molecular: 258.04 Número CE: 693-304-3

GRADE & PURITY ≥97%

Synonyms

1257738-14-9|3-(6-Methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzonitrile|3-Cyanophenylboronic acid MIDA ester|1783851-72-8|DTXSID00746279|AKOS022168232|AS-2868|3-Cyanophenylboronic acid MIDA ester, 97%

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

1257738-14-9 | 3-(6-Methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzonitrile | 3-Cyanophenylboronic acid MIDA ester | 1783851-72-8 | DTXSID00746279 | AKOS022168232 | AS-2868 | 3-Cyanophenylboronic acid MIDA ester, 97%

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥97%

Nomes e identificadores

Pubchem Sid

504772052

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504772052

Sorrisos canónicos

B1(OC(=O)CN(CC(=O)O1)C)C2=CC(=CC=C2)C#N

IUPAC Name

3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzonitrile

InChIKey

RMNLMKOJDVKOHO-UHFFFAOYSA-N

INCHI

1S/C12H11BN2O4/c1-15-7-11(16)18-13(19-12(17)8-15)10-4-2-3-9(5-10)6-14/h2-5H,7-8H2,1H3

SMILES isoméricas

B1(OC(=O)CN(CC(=O)O1)C)C2=CC(=CC=C2)C#N

WGK Alemanha

3

Peso molecular

258.04

Reaxy-Rn

41615000

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=41615000&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Benzonitriles Dicarboxylic acids and derivatives Trialkylamines Boronic acid derivatives Oxacyclic compounds Organic metalloid salts Nitriles Azacyclic compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Benzonitrile - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Boronic acid derivative - Tertiary aliphatic amine - Tertiary amine - Oxacycle - Azacycle - Organic metalloid salt - Organoheterocyclic compound - Carbonitrile - Nitrile - Organic nitrogen compound - Organic metalloid moeity - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Cyanide - Organic oxygen compound - Amine - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a 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

Propriedades químicas e físicas

• Peso molecular: 258.040 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 258.081 Da
• Monoisotopic Mass: 258.081 Da
• Topological Polar Surface Area: 79.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 399.000
• 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

XLogP3