DMEQ-TAD , CAS No.132788-52-4

CAS: 132788-52-4 Cat. No.: D275542 Formula: C₁₅H₁₅N₅O₅ Molecular Weight: 345.32

Synonyms

SB32842 | 4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-1,2,4-triazole-3,5-dione | C15H15N5O5 | 3H-1,2,4-Triazole-3,5(4H)-dione, 4-(2-(3,4-dihydro-6,7-dimethoxy-4-methyl-3-oxo-2-quinoxalinyl)ethyl)- | J-006223 | SCHEMBL449675 | 4-(2-(6,7-Dimeth

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Store at -20°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Synonyms

SB32842 | 4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-1,2,4-triazole-3,5-dione | C15H15N5O5 | 3H-1,2,4-Triazole-3,5(4H)-dione, 4-(2-(3,4-dihydro-6,7-dimethoxy-4-methyl-3-oxo-2-quinoxalinyl)ethyl)- | J-006223 | SCHEMBL449675 | 4-(2-(6,7-Dimeth

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

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

Names and Identifiers

Canonical Smiles

CN1C2=CC(=C(C=C2N=C(C1=O)CCN3C(=O)N=NC3=O)OC)OC

IUPAC Name

4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-1,2,4-triazole-3,5-dione

InChIKey

NPKSULYVSICWLD-UHFFFAOYSA-N

INCHI

1S/C15H15N5O5/c1-19-10-7-12(25-3)11(24-2)6-9(10)16-8(13(19)21)4-5-20-14(22)17-18-15(20)23/h6-7H,4-5H2,1-3H3

Isomeric SMILES

CN1C2=CC(=C(C=C2N=C(C1=O)CCN3C(=O)N=NC3=O)OC)OC

Molecular Weight

345.32

Reaxy-Rn

4209496

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4209496&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoxalines
• Alternative Parents: Anisoles Alkyl aryl ethers Pyrazines Triazolines Heteroaromatic compounds Organic carbonic acids and derivatives Lactams Azo compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoxaline - Anisole - Alkyl aryl ether - Pyrazine - Benzenoid - Triazoline - Heteroaromatic compound - Carbonic acid derivative - Lactam - Azo compound - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Ether - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinoxalines. These are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine 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: 345.310 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 345.107 Da
• Monoisotopic Mass: 345.107 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 630.000
• 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