6-Methyl[1,2,4]triazolo[4,3-b]pyridazin-8-yl 4-methoxybenzenecarboxylate , CAS No.478039-75-7

CAS: 478039-75-7 Cat. No.: M1252247 Molecular Weight: 284.27 PubChem CID: 3265032

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=NN2C=NN=C2C(=C1)OC(=O)C3=CC=C(C=C3)OC
• IUPAC Name: (6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl) 4-methoxybenzoate
• InChIKey: TZNSQCSCCALZRS-UHFFFAOYSA-N
• INCHI: 1S/C14H12N4O3/c1-9-7-12(13-16-15-8-18(13)17-9)21-14(19)10-3-5-11(20-2)6-4-10/h3-8H,1-2H3
• Isomeric SMILES: CC1=NN2C=NN=C2C(=C1)OC(=O)C3=CC=C(C=C3)OC
• PubChem CID: 3265032
• Molecular Weight: 284.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Methoxybenzoic acids and derivatives
          • Level6 P-methoxybenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Methoxybenzoic acids and derivatives
• Direct Parent: P-methoxybenzoic acids and derivatives
• Alternative Parents: Benzoic acid esters Triazolopyridazines Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Pyridazines and derivatives Triazoles Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: P-methoxybenzoic acid or derivatives - Benzoate ester - Triazolopyridazine - Phenoxy compound - Anisole - Benzoyl - Methoxybenzene - Phenol ether - Alkyl aryl ether - Pyridazine - Azole - Heteroaromatic compound - 1,2,4-triazole - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Ether - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by 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: 284.270 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 284.091 Da
• Monoisotopic Mass: 284.091 Da
• Topological Polar Surface Area: 78.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 373.000
• 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