3,4-Dihydro-2H-benzo[1,4]oxazine-2-carboxylic acid ethyl ester hydrochloride , CAS No.13582-92-8

CAS: 13582-92-8 Cat. No.: D1299855 Peso molecular: 243.69 PubChem CID: 50998864

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1CNC2=CC=CC=C2O1.Cl
• IUPAC Name: ethyl 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;hydrochloride
• InChIKey: HKEHBZWFBLEGPW-UHFFFAOYSA-N
• INCHI: 1S/C11H13NO3.ClH/c1-2-14-11(13)10-7-12-8-5-3-4-6-9(8)15-10;/h3-6,10,12H,2,7H2,1H3;1H
• Isómeros SMILES: CCOC(=O)C1CNC2=CC=CC=C2O1.Cl
• PubChem CID: 50998864
• Peso molecular: 243.69

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzoxazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzoxazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazines
• Alternative Parents: Benzomorpholines Secondary alkylarylamines Alkyl aryl ethers Benzenoids Carboxylic acid esters Amino acids and derivatives Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzomorpholine - Benzoxazine - Alkyl aryl ether - Secondary aliphatic/aromatic amine - Benzenoid - Oxazinane - Amino acid or derivatives - Carboxylic acid ester - Oxacycle - Azacycle - Carboxylic acid derivative - Secondary amine - Ether - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrochloride - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoxazines. These are organic compounds containing a benzene fused to an oxazine ring (a six-membered aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom).
• 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

Propiedades químicas y físicas

• Peso molecular: 243.680 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 243.066 Da
• Monoisotopic Mass: 243.066 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 232.000
• 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: 2

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