(2-Amino-1，3-benzoxazol-5-yl)boronic acid hydrochloride - ≥95% , CAS No.1404480-15-4

CAS: 1404480-15-4 Cat. No.: B692673 EC Number: 940-618-6 PubChem CID: 71302455

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: B(C1=CC2=C(C=C1)OC(=N2)N)(O)O.Cl
• IUPAC Name: (2-amino-1,3-benzoxazol-5-yl)boronic acid;hydrochloride
• InChIKey: AQDKEUBWONTZJH-UHFFFAOYSA-N
• INCHI: 1S/C7H7BN2O3.ClH/c9-7-10-5-3-4(8(11)12)1-2-6(5)13-7;/h1-3,11-12H,(H2,9,10);1H
• Isomeric SMILES: B(C1=CC2=C(C=C1)OC(=N2)N)(O)O.Cl
• Alternate CAS: 1404480-15-4,1224844-65-8
• PubChem CID: 71302455

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazoles
• Alternative Parents: Benzenoids Oxazoles Heteroaromatic compounds Boronic acids Oxacyclic compounds Organic metalloid salts Azacyclic compounds Primary amines Organooxygen compounds Organometalloid compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazole - Benzenoid - Azole - Heteroaromatic compound - Oxazole - Boronic acid derivative - Boronic acid - Oxacycle - Azacycle - Organic metalloid salt - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Amine - Hydrocarbon derivative - Organic oxygen compound - Primary amine - Organic nitrogen compound - Hydrochloride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively.
• 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: 214.410 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 214.032 Da
• Monoisotopic Mass: 214.032 Da
• Topological Polar Surface Area: 92.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 193.000
• 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: 2

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