Cyclopyrimorate - ≥98% , CAS No.499231-24-2

CAS: 499231-24-2 Cat. No.: C1046844 Numero EC: 952-668-6 PubChem CID: 23013854

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥98%

Nomi e identificatori

• Sorrisi canonici: CC1=C(C(=CC=C1)C2CC2)OC3=NN=C(C=C3OC(=O)N4CCOCC4)Cl
• IUPAC Name: [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] morpholine-4-carboxylate
• InChIKey: BXIGJZDQFDFASM-UHFFFAOYSA-N
• INCHI: 1S/C19H20ClN3O4/c1-12-3-2-4-14(13-5-6-13)17(12)27-18-15(11-16(20)21-22-18)26-19(24)23-7-9-25-10-8-23/h2-4,11,13H,5-10H2,1H3
• Isomeri SMILES: CC1=C(C(=CC=C1)C2CC2)OC3=NN=C(C=C3OC(=O)N4CCOCC4)Cl
• CAS alternativo: 1236401-29-8,499231-24-2
• PubChem CID: 23013854

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: Morpholine carboxylic acids Phenoxy compounds Phenol ethers Toluenes Pyridazines and derivatives Aryl chlorides Carbamate esters Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Dialkyl ethers Organonitrogen compounds Carbonyl compounds Organochlorides Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diaryl ether - Morpholine-4-carboxylic acid - Morpholine-4-carboxylic acid or derivatives - Phenoxy compound - Phenol ether - Toluene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Morpholine - Oxazinane - Pyridazine - Benzenoid - Heteroaromatic compound - Carbamic acid ester - Dialkyl ether - Oxacycle - Organoheterocyclic compound - Azacycle - Carbonyl group - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 389.800 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 389.114 Da
• Monoisotopic Mass: 389.114 Da
• Topological Polar Surface Area: 73.800 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 515.000
• 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