methyl 1-[(2,6-dimethoxyphenoxy)methyl]-1H-pyrazole-3-carboxylate - ≥97% , CAS No.1001499-95-1

CAS: 1001499-95-1 Cat. No.: M1035250 Molecular Weight: 292.291 PubChem CID: 7017471

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC1=C(C(=CC=C1)OC)OCN2C=CC(=N2)C(=O)OC
• IUPAC Name: methyl 1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carboxylate
• InChIKey: RVVPOMNKONHEQE-UHFFFAOYSA-N
• INCHI: 1S/C14H16N2O5/c1-18-11-5-4-6-12(19-2)13(11)21-9-16-8-7-10(15-16)14(17)20-3/h4-8H,9H2,1-3H3
• Isomeric SMILES: COC1=C(C(=CC=C1)OC)OCN2C=CC(=N2)C(=O)OC
• PubChem CID: 7017471
• Molecular Weight: 292.291

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Methoxybenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Pyrazole carboxylic acids and derivatives Phenoxy compounds Anisoles Alkyl aryl ethers Methyl esters Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dimethoxybenzene - M-dimethoxybenzene - Phenoxy compound - Anisole - Phenol ether - Pyrazole-5-carboxylic acid or derivatives - Pyrazole-3-carboxylic acid or derivatives - Alkyl aryl ether - Azole - Heteroaromatic compound - Pyrazole - Methyl ester - Carboxylic acid ester - Ether - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy 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

Chemical and Physical Properties

• Molecular Weight: 292.290 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 292.106 Da
• Monoisotopic Mass: 292.106 Da
• Topological Polar Surface Area: 71.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 329.000
• 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