(3-Oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)boronic acid (contains varying amounts of Anhydride) - ≥95% , CAS No.1246765-28-5

CAS: 1246765-28-5 Cat. No.: O586762 Molecular Weight: 192.97

GRADE & PURITY ≥95%

Synonyms

DTXSID30725512 | 1246765-28-5 | (3-Oxo-3,4-dihydro-2H-benzo[1,4]oxazin-6-yl)boronic acid | (3-Oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)boronicacid | C71975 | SCHEMBL426952 | EN300-3273919 | A890387 | AKOS016004986 | AS-55540 | (3-OXO-3,4-DIHYDRO-2H-BEN

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

DTXSID30725512 | 1246765-28-5 | (3-Oxo-3, 4-dihydro-2H-benzo[1, 4]oxazin-6-yl)boronic acid | (3-Oxo-3, 4-dihydro-2H-benzo[b][1, 4]oxazin-6-yl)boronicacid | C71975 | SCHEMBL426952 | EN300-3273919 | A890387 | AKOS016004986 | AS-55540 | (3-OXO-3, 4-DIHYDRO-2H-BEN

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: B(C1=CC2=C(C=C1)OCC(=O)N2)(O)O
• IUPAC Name: (3-oxo-4H-1,4-benzoxazin-6-yl)boronic acid
• InChIKey: UWJIVYCLHMPFPZ-UHFFFAOYSA-N
• INCHI: 1S/C8H8BNO4/c11-8-4-14-7-2-1-5(9(12)13)3-6(7)10-8/h1-3,12-13H,4H2,(H,10,11)
• Isomeric SMILES: B(C1=CC2=C(C=C1)OCC(=O)N2)(O)O
• Molecular Weight: 192.97
• Reaxy-Rn: 20756273
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20756273&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxazines
      • Subclass Benzoxazinones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxazines
• Subclass: Benzoxazinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazinones
• Alternative Parents: Benzomorpholines Alkyl aryl ethers Benzenoids Secondary carboxylic acid amides Lactams Boronic acids Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organonitrogen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazinone - Benzomorpholine - Alkyl aryl ether - Benzenoid - Oxazinane - Boronic acid derivative - Secondary carboxylic acid amide - Boronic acid - Carboxamide group - Lactam - Oxacycle - Azacycle - Organic metalloid salt - Carboxylic acid derivative - Ether - Organic nitrogen compound - Organic metalloid moeity - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoxazinones. These are organic compounds containing a benzene fused to an oxazine ring (a six-member aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group.
• 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: 192.970 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 193.055 Da
• Monoisotopic Mass: 193.055 Da
• Topological Polar Surface Area: 78.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 235.000
• 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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