3-(Benzyloxycarbonylamino)-5-nitrophenylboronic acid - ≥98% , CAS No.874219-56-4

CAS: 874219-56-4 Cat. No.: B187449 Molecular Weight: 316.1 PubChem CID: 44119858

GRADE & PURITY ≥98%

Synonyms

[3-(Benzyloxycarbonylamino)-5-nitrophenyl]boronicacid | AKOS015839290 | (3-{[(Benzyloxy)carbonyl]amino}-5-nitrophenyl)boronic acid | 3-Amino-5-nitrobenzeneboronic acid, CBZ protected | (3-(((Benzyloxy)carbonyl)amino)-5-nitrophenyl)boronicacid | (3-(((Benz

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

[3-(Benzyloxycarbonylamino)-5-nitrophenyl]boronicacid | AKOS015839290 | (3-{[(Benzyloxy)carbonyl]amino}-5-nitrophenyl)boronic acid | 3-Amino-5-nitrobenzeneboronic acid, CBZ protected | (3-(((Benzyloxy)carbonyl)amino)-5-nitrophenyl)boronicacid | (3-(((Benz

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B(C1=CC(=CC(=C1)[N+](=O)[O-])NC(=O)OCC2=CC=CC=C2)(O)O
• IUPAC Name: [3-nitro-5-(phenylmethoxycarbonylamino)phenyl]boronic acid
• InChIKey: DNBCLFIDIDSVDL-UHFFFAOYSA-N
• INCHI: 1S/C14H13BN2O6/c18-14(23-9-10-4-2-1-3-5-10)16-12-6-11(15(19)20)7-13(8-12)17(21)22/h1-8,19-20H,9H2,(H,16,18)
• Isomeric SMILES: B(C1=CC(=CC(=C1)[N+](=O)[O-])NC(=O)OCC2=CC=CC=C2)(O)O
• PubChem CID: 44119858
• Molecular Weight: 316.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylcarbamic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylcarbamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylcarbamic acid esters
• Alternative Parents: Benzyloxycarbonyls Nitrobenzenes Nitroaromatic compounds Carbamate esters Boronic acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic metalloid salts Organonitrogen compounds Organometalloid compounds Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylcarbamic acid ester - Benzyloxycarbonyl - Nitrobenzene - Nitroaromatic compound - Carbamic acid ester - Boronic acid derivative - Boronic acid - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic metalloid salt - Organic zwitterion - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Organic oxygen compound - Carbonyl group - Organic salt - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylcarbamic acid esters. These are ester derivatives of phenylcarbamic acids.
• 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

Chemical and Physical Properties

• Molecular Weight: 316.080 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 316.087 Da
• Monoisotopic Mass: 316.087 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 411.000
• 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