4,6-Dimethoxy-1,3,5-triazin-2(1H)-one - ≥95% , CAS No.1075-59-8

CAS: 1075-59-8 Cat. No.: D586322 Molecular Weight: 157.13 EC Number: 810-583-0

GRADE & PURITY ≥95%

Synonyms

SCHEMBL20201817 | AKOS015902606 | SCHEMBL329816 | 4,6-Dimethoxy-1,3,5-triazin-2(5H)-one | FT-0748123 | DTXSID90274536 | MFCD02932731 | 4,6-Dimethoxy-1,3,5-triazin-2(1H)-one | SB73227 | 4,6-dimethoxy-1H-1,3,5-triazin-2-one | 2,4-dimethoxy-6-hydroxy-1,3,5-t

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

SCHEMBL20201817 | AKOS015902606 | SCHEMBL329816 | 4, 6-Dimethoxy-1, 3, 5-triazin-2(5H)-one | FT-0748123 | DTXSID90274536 | MFCD02932731 | 4, 6-Dimethoxy-1, 3, 5-triazin-2(1H)-one | SB73227 | 4, 6-dimethoxy-1H-1, 3, 5-triazin-2-one | 2, 4-dimethoxy-6-hydroxy-1, 3, 5-t

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504752525
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752525
• Canonical Smiles: COC1=NC(=NC(=O)N1)OC
• IUPAC Name: 4,6-dimethoxy-1H-1,3,5-triazin-2-one
• InChIKey: ABWQLBWYPYHBHW-UHFFFAOYSA-N
• INCHI: 1S/C5H7N3O3/c1-10-4-6-3(9)7-5(8-4)11-2/h1-2H3,(H,6,7,8,9)
• Isomeric SMILES: COC1=NC(=NC(=O)N1)OC
• Molecular Weight: 157.13
• Reaxy-Rn: 149007
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=149007&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Triazines
      • Subclass 1,3,5-triazines
        • Level5 Alkoxy-S-triazines
          • Level6 2-methoxy-1,3,5-triazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Triazines
• Subclass: 1,3,5-triazines
• Intermediate Tree Nodes: Alkoxy-S-triazines
• Direct Parent: 2-methoxy-1,3,5-triazines
• Alternative Parents: Triazinones Alkyl aryl ethers Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-methoxy-1,3,5-triazine - Triazinone - Alkyl aryl ether - Heteroaromatic compound - Azacycle - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-methoxy-1,3,5-triazines. These are aromatic heterocyclic compounds containing a 1,3,5-triazine ring, which is substituted at the 2-position with a methoxy group.
• 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: 157.130 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 157.049 Da
• Monoisotopic Mass: 157.049 Da
• Topological Polar Surface Area: 72.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 233.000
• 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