4-(2-BOC-amino)ethylcarbamoyl)phenylboronic acid - ≥98% , CAS No.860626-05-7

CAS: 860626-05-7 Cat. No.: B187201 Peso molecular: 308.1

GRADE & PURITY ≥98%

Synonyms

(4-((2-((tert-Butoxycarbonyl)amino)ethyl)carbamoyl)phenyl)boronicacid | DTXSID30657086 | SCHEMBL4688446 | [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]boronic acid | MFCD09258752 | 4-(2-BOC-amino)ethylcarbamoyl)phenylboronic acid | {

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

(4-((2-((tert-Butoxycarbonyl)amino)ethyl)carbamoyl)phenyl)boronicacid | DTXSID30657086 | SCHEMBL4688446 | [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]boronic acid | MFCD09258752 | 4-(2-BOC-amino)ethylcarbamoyl)phenylboronic acid | {

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: B(C1=CC=C(C=C1)C(=O)NCCNC(=O)OC(C)(C)C)(O)O
• IUPAC Name: [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]boronic acid
• InChIKey: UGXDZSTUJOMASN-UHFFFAOYSA-N
• INCHI: 1S/C14H21BN2O5/c1-14(2,3)22-13(19)17-9-8-16-12(18)10-4-6-11(7-5-10)15(20)21/h4-7,20-21H,8-9H2,1-3H3,(H,16,18)(H,17,19)
• Isómeros SMILES: B(C1=CC=C(C=C1)C(=O)NCCNC(=O)OC(C)(C)C)(O)O
• Peso molecular: 308.1
• Reaxy-Rn: 46747666
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=46747666&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzamides
• Alternative Parents: Benzoyl derivatives Carbamate esters Secondary carboxylic acid amides Boronic acids Organic metalloid salts Organonitrogen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzamide - Benzoyl - Carbamic acid ester - Boronic acid derivative - Boronic acid - Carboxamide group - Secondary carboxylic acid amide - Organic metalloid salt - Carboxylic acid derivative - Organic metalloid moeity - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
• 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: 308.140 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 308.154 Da
• Monoisotopic Mass: 308.154 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 376.000
• 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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