2-methoxyethyl 6-amino-4-(4-bromophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate , CAS No.313244-21-2

CAS: 313244-21-2 Cat. No.: M1234034 Molecular Weight: 393.2

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=C(C(C(=C(O1)N)C#N)C2=CC=C(C=C2)Br)C(=O)OCCOC
• IUPAC Name: 2-methoxyethyl 6-amino-4-(4-bromophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
• InChIKey: PEIZXHSXSZIGHP-UHFFFAOYSA-N
• INCHI: 1S/C17H17BrN2O4/c1-10-14(17(21)23-8-7-22-2)15(13(9-19)16(20)24-10)11-3-5-12(18)6-4-11/h3-6,15H,7-8,20H2,1-2H3
• Molecular Weight: 393.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Bromobenzenes
• Alternative Parents: Pyrans Aryl bromides Vinylogous esters Enoate esters Ketene acetals Oxacyclic compounds Nitriles Monocarboxylic acids and derivatives Dialkyl ethers Organopnictogen compounds Organobromides Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Bromobenzene - Aryl bromide - Aryl halide - Pyran - Enoate ester - Vinylogous ester - Alpha,beta-unsaturated carboxylic ester - Carboxylic acid ester - Ketene acetal or derivatives - Carboxylic acid derivative - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Oxacycle - Organoheterocyclic compound - Organopnictogen compound - Primary aliphatic amine - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Organic oxide - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as bromobenzenes. These are organic compounds containing a bromine atom attached to a benzene ring.
• 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: 393.200 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 392.037 Da
• Monoisotopic Mass: 392.037 Da
• Topological Polar Surface Area: 94.600 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 597.000
• 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