4-(tert-Butoxycarbonylaminomethyl)phenylboronic acid(contains varying amounts of anhydride) - ≥96% , CAS No.489446-42-6

CAS: 489446-42-6 Cat. No.: I170567 Peso molecular: 251.09 Número EC: 846-010-6

GRADE & PURITY ≥96%

Synonyms

CARBAMIC ACID, N-[(4-BORONOPHENYL)METHYL]-, 1,1-DIMETHYLETHYL ESTER | AM20040554 | 4-[(Boc-amino)methyl]phenylboronic Acid | SCHEMBL433769 | 4-(N-Boc-aminomethyl)phenylboronic acid | 4-(N-Boc-aminomethyl)-phenylboronic acid | 4-[(tert-butoxycarbonylamino)

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Sinónimos

CARBAMIC ACID, N-[(4-BORONOPHENYL)METHYL]-, 1, 1-DIMETHYLETHYL ESTER | AM20040554 | 4-[(Boc-amino)methyl]phenylboronic Acid | SCHEMBL433769 | 4-(N-Boc-aminomethyl)phenylboronic acid | 4-(N-Boc-aminomethyl)-phenylboronic acid | 4-[(tert-butoxycarbonylamino)

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Room temperature, Argon charged

Enviado en

Normal

Pureza

≥96%

Nombres e identificadores

• Sonrisas canónicas: B(C1=CC=C(C=C1)CNC(=O)OC(C)(C)C)(O)O
• IUPAC Name: [4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid
• InChIKey: MUBGEKQUCSEECZ-UHFFFAOYSA-N
• INCHI: 1S/C12H18BNO4/c1-12(2,3)18-11(15)14-8-9-4-6-10(7-5-9)13(16)17/h4-7,16-17H,8H2,1-3H3,(H,14,15)
• Isómeros SMILES: B(C1=CC=C(C=C1)CNC(=O)OC(C)(C)C)(O)O
• Peso molecular: 251.09
• Reaxy-Rn: 14509033
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14509033&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Carbamate esters Boronic acids Organic metalloid salts Organonitrogen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Carbamic acid ester - Boronic acid - Boronic acid derivative - Organic metalloid salt - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Carbonyl group - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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: 251.090 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 251.133 Da
• Monoisotopic Mass: 251.133 Da
• Topological Polar Surface Area: 78.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 270.000
• 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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