2-Methyl-3-oxo-3,4-dihydro-2h-1,4-benzoxazine-2-carboxylic acid - ≥96% , CAS No.154365-40-9

CAS: 154365-40-9 Cat. No.: M181728 Molecular Weight: 207.2 EC Number: 154-390-3

GRADE & PURITY ≥96%

Synonyms

SR-01000307059-1 | F10446 | MFCD04124544 | 2-Methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid | 2-Methyl-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine-2-carboxylic acid | SR-01000307059 | 2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylic acid | J-50

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SR-01000307059-1 | F10446 | MFCD04124544 | 2-Methyl-3-oxo-3, 4-dihydro-2H-1, 4-benzoxazine-2-carboxylic acid | 2-Methyl-3-oxo-3, 4-dihydro-2H-benzo[b][1, 4]oxazine-2-carboxylic acid | SR-01000307059 | 2-methyl-3-oxo-4H-1, 4-benzoxazine-2-carboxylic acid | J-50

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Canonical Smiles: CC1(C(=O)NC2=CC=CC=C2O1)C(=O)O
• IUPAC Name: 2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylic acid
• InChIKey: HNDTULADLKGMDH-UHFFFAOYSA-N
• INCHI: 1S/C10H9NO4/c1-10(9(13)14)8(12)11-6-4-2-3-5-7(6)15-10/h2-5H,1H3,(H,11,12)(H,13,14)
• Isomeric SMILES: CC1(C(=O)NC2=CC=CC=C2O1)C(=O)O
• Molecular Weight: 207.2
• Reaxy-Rn: 6598173
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6598173&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 Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazinone - Benzomorpholine - Alkyl aryl ether - Oxazinane - Benzenoid - Carboxamide group - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic oxide - 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: 207.180 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 207.053 Da
• Monoisotopic Mass: 207.053 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 304.000
• 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