[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1(6H)-yl]acetic acid - ≥98% , CAS No.1225134-66-6

CAS: 1225134-66-6 Cat. No.: F1000885 Molecular Weight: 278.24 PubChem CID: 51052034

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=CC(=C(C=C1)C2=NN(C(=O)C=C2)CC(=O)O)F
• IUPAC Name: 2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetic acid
• InChIKey: QXBLODFBZBHAPA-UHFFFAOYSA-N
• INCHI: 1S/C13H11FN2O4/c1-20-8-2-3-9(10(14)6-8)11-4-5-12(17)16(15-11)7-13(18)19/h2-6H,7H2,1H3,(H,18,19)
• Isomeric SMILES: COC1=CC(=C(C=C1)C2=NN(C(=O)C=C2)CC(=O)O)F
• PubChem CID: 51052034
• Molecular Weight: 278.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyridazines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyridazines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridazines
• Alternative Parents: Alpha amino acids and derivatives Phenoxy compounds Anisoles Methoxybenzenes Pyridazinones Alkyl aryl ethers Fluorobenzenes Aryl fluorides Heteroaromatic compounds Lactams Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides Organonitrogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyridazine - Alpha-amino acid or derivatives - Phenol ether - Phenoxy compound - Anisole - Methoxybenzene - Fluorobenzene - Halobenzene - Alkyl aryl ether - Pyridazinone - Aryl halide - Monocyclic benzene moiety - Benzenoid - Aryl fluoride - Heteroaromatic compound - Lactam - Ether - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organic nitrogen compound - Organohalogen compound - Organofluoride - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyridazines. These are organic compounds containing a pyridazine ring substituted by a phenyl 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: 278.240 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 278.07 Da
• Monoisotopic Mass: 278.07 Da
• Topological Polar Surface Area: 79.200 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 463.000
• 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