Methyl pyridazine-3-carboxylate - ≥97% , CAS No.34253-02-6

CAS: 34253-02-6 Cat. No.: M176185 Molecular Weight: 138.12

GRADE & PURITY ≥97%

Synonyms

PYRIDAZINE-3-CARBOXYLIC ACID METHYL ESTER | AKOS015949992 | F2147-1909 | MFCD10698044 | 3-PYRIDAZINECARBOXYLIC ACID, METHYL ESTER | 3-pyridazinecarboxylic acid methyl ester | AM20090523 | AC-28826 | DS-16862 | A822136 | Methyl pyridazine-3-carboxylate | B

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

PYRIDAZINE-3-CARBOXYLIC ACID METHYL ESTER | AKOS015949992 | F2147-1909 | MFCD10698044 | 3-PYRIDAZINECARBOXYLIC ACID, METHYL ESTER | 3-pyridazinecarboxylic acid methyl ester | AM20090523 | AC-28826 | DS-16862 | A822136 | Methyl pyridazine-3-carboxylate | B

Specifications & Purity

≥97%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=NN=CC=C1
• IUPAC Name: methyl pyridazine-3-carboxylate
• InChIKey: ITMAHDJHOXDZEL-UHFFFAOYSA-N
• INCHI: 1S/C6H6N2O2/c1-10-6(9)5-3-2-4-7-8-5/h2-4H,1H3
• Isomeric SMILES: COC(=O)C1=NN=CC=C1
• Molecular Weight: 138.12
• Reaxy-Rn: 118344
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=118344&ln=

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: Pyridazines and derivatives
• Alternative Parents: Methyl esters Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridazine - Heteroaromatic compound - Methyl ester - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridazines and derivatives. These are compounds containing a pyridazine ring, which is a six-member aromatic ring containing two nitrogen atoms at positions 1 and 2, and four carbon atoms.
• 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: 138.120 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 138.043 Da
• Monoisotopic Mass: 138.043 Da
• Topological Polar Surface Area: 52.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 127.000
• 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