6-Chloro-2,3-dihydro-3-oxo-4H-1,4-benzoxazine-4-propionic acid - ≥97% , CAS No.351003-03-7

CAS: 351003-03-7 Cat. No.: C169790 Molecular Weight: 255.65 EC Number: 672-565-7

GRADE & PURITY ≥97%

Synonyms

STK317890 | 6-CHLORO-2 3-DIHYDRO-3-OXO-4H-1 4-BENZO& | HMS1699N07 | 3-(6-chloro-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanoic acid | 6-Chloro-2,3-dihydro-3-oxo-4H-1,4-benzoxazine-4-propanoic acid | 3-(6-Chloro-3-oxo-2H-benzo[b][1,4]oxazin-4(3H)-yl)pr

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

STK317890 | 6-CHLORO-2 3-DIHYDRO-3-OXO-4H-1 4-BENZO& | HMS1699N07 | 3-(6-chloro-3-oxo-2, 3-dihydro-4H-1, 4-benzoxazin-4-yl)propanoic acid | 6-Chloro-2, 3-dihydro-3-oxo-4H-1, 4-benzoxazine-4-propanoic acid | 3-(6-Chloro-3-oxo-2H-benzo[b][1, 4]oxazin-4(3H)-yl)pr

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488193066
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488193066
• Canonical Smiles: C1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CCC(=O)O
• IUPAC Name: 3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
• InChIKey: REQQIWCFXWGLDY-UHFFFAOYSA-N
• INCHI: 1S/C11H10ClNO4/c12-7-1-2-9-8(5-7)13(4-3-11(15)16)10(14)6-17-9/h1-2,5H,3-4,6H2,(H,15,16)
• Isomeric SMILES: C1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CCC(=O)O
• WGK Germany: 3
• Molecular Weight: 255.65
• Reaxy-Rn: 23490989
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23490989&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 Aryl chlorides Benzenoids Tertiary carboxylic acid amides Lactams Monocarboxylic acids and derivatives Oxacyclic compounds Carboxylic acids Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organochlorides Organonitrogen compounds Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazinone - Benzomorpholine - Alkyl aryl ether - Aryl chloride - Aryl halide - Benzenoid - Oxazinane - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Oxacycle - Azacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - 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

Associated Targets(Human)

KMO Tchem Kynurenine 3-monooxygenase (1 Activities)

Discover Target: KMO

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 146-149℃
• Molecular Weight: 255.650 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 255.03 Da
• Monoisotopic Mass: 255.03 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 323.000
• 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