3,4-Dihydro-2h-benzo[1,4]oxazine-6-carboxylic acid methyl ester - ≥95% , CAS No.758684-29-6

CAS: 758684-29-6 Cat. No.: D186445 Molecular Weight: 193.2 EC Number: 893-835-2

GRADE & PURITY ≥95%

Synonyms

GC-0747 | CCROCSXSFACGHR-UHFFFAOYSA-N | Methyl 3,4-dihydro-2H-benzo-[1,4]oxazine-6-carboxylate | Methyl 3,4-dihydro-2H-benzo[1,4]oxazine-6-carboxylate | 3,4-DIHYDRO-2H-BENZO[1,4]OXAZINE-6-CARBOXYLIC ACID METHYL ESTER | FT-0646524 | methyl 3,4-dihydro-2H-1

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

GC-0747 | CCROCSXSFACGHR-UHFFFAOYSA-N | Methyl 3, 4-dihydro-2H-benzo-[1, 4]oxazine-6-carboxylate | Methyl 3, 4-dihydro-2H-benzo[1, 4]oxazine-6-carboxylate | 3, 4-DIHYDRO-2H-BENZO[1, 4]OXAZINE-6-CARBOXYLIC ACID METHYL ESTER | FT-0646524 | methyl 3, 4-dihydro-2H-1

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488199363
• Canonical Smiles: COC(=O)C1=CC2=C(C=C1)OCCN2
• IUPAC Name: methyl 3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
• InChIKey: CCROCSXSFACGHR-UHFFFAOYSA-N
• INCHI: 1S/C10H11NO3/c1-13-10(12)7-2-3-9-8(6-7)11-4-5-14-9/h2-3,6,11H,4-5H2,1H3
• Isomeric SMILES: COC(=O)C1=CC2=C(C=C1)OCCN2
• Molecular Weight: 193.2
• Reaxy-Rn: 10535150
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10535150&ln=

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 Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzomorpholine - Benzoxazine - Alkyl aryl ether - Secondary aliphatic/aromatic amine - Oxazinane - Benzenoid - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Secondary amine - Amine - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxide - 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: 193.200 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 193.074 Da
• Monoisotopic Mass: 193.074 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 219.000
• 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