methyl 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate hydrochloride - ≥95% , CAS No.90922-33-1

CAS: 90922-33-1 Cat. No.: M958142 Molecular Weight: 229.660 EC Number: 101-436-5

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)C1CNC2=CC=CC=C2O1.Cl
• IUPAC Name: methyl 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;hydrochloride
• InChIKey: XIRKMYLCSJDQQE-UHFFFAOYSA-N
• INCHI: 1S/C10H11NO3.ClH/c1-13-10(12)9-6-11-7-4-2-3-5-8(7)14-9;/h2-5,9,11H,6H2,1H3;1H
• Molecular Weight: 229.660

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazines
• Alternative Parents: Benzomorpholines Secondary alkylarylamines Alkyl aryl ethers Benzenoids Methyl esters Amino acids and derivatives Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazine - Benzomorpholine - Secondary aliphatic/aromatic amine - Alkyl aryl ether - Benzenoid - Oxazinane - Methyl ester - Carboxylic acid ester - Amino acid or derivatives - Oxacycle - Azacycle - Secondary amine - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Hydrochloride - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 229.660 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 229.051 Da
• Monoisotopic Mass: 229.051 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 219.000
• 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

XLogP3