7-Amino-2-methyl-2H-1,4-benzoxazin-3(4H)-one - ≥95% , CAS No.105807-79-2

CAS: 105807-79-2 Cat. No.: A1323418 Molecular Weight: 178.19 EC Number: 640-788-9 PubChem CID: 13665494

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1C(=O)NC2=C(O1)C=C(C=C2)N
• IUPAC Name: 7-amino-2-methyl-4H-1,4-benzoxazin-3-one
• InChIKey: TVSVYAABMPJFIR-UHFFFAOYSA-N
• INCHI: 1S/C9H10N2O2/c1-5-9(12)11-7-3-2-6(10)4-8(7)13-5/h2-5H,10H2,1H3,(H,11,12)
• Isomeric SMILES: CC1C(=O)NC2=C(O1)C=C(C=C2)N
• PubChem CID: 13665494
• Molecular Weight: 178.19

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 Amino acids and derivatives Oxacyclic compounds Azacyclic compounds Primary amines Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazinone - Benzomorpholine - Alkyl aryl ether - Oxazinane - Benzenoid - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Lactam - Azacycle - Oxacycle - Carboxylic acid derivative - Ether - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Primary amine - Amine - 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: 178.190 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 178.074 Da
• Monoisotopic Mass: 178.074 Da
• Topological Polar Surface Area: 64.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 220.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1