5-methylpyridazine-4-carboxylic acid - ≥97% , CAS No.1108712-51-1

CAS: 1108712-51-1 Cat. No.: M172037 Peso molecular: 138.126 Número EC: 899-490-4

GRADE & PURITY ≥97%

Synonyms

PB17923 | MFCD12025509 | 5-methylpyridazine-4-carboxylicacid | AS-33701 | AKOS022718856 | JGJUEUVYZDSDES-UHFFFAOYSA-N | AM20080055 | EN300-147935 | A857106 | 4-Pyridazinecarboxylic acid, 5-methyl- | 1108712-51-1 | DTXSID901291978 | 5-METHYL-PYRIDAZINE-4-C

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

PB17923 | MFCD12025509 | 5-methylpyridazine-4-carboxylicacid | AS-33701 | AKOS022718856 | JGJUEUVYZDSDES-UHFFFAOYSA-N | AM20080055 | EN300-147935 | A857106 | 4-Pyridazinecarboxylic acid, 5-methyl- | 1108712-51-1 | DTXSID901291978 | 5-METHYL-PYRIDAZINE-4-C

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC1=CN=NC=C1C(=O)O
• IUPAC Name: 5-methylpyridazine-4-carboxylic acid
• InChIKey: JGJUEUVYZDSDES-UHFFFAOYSA-N
• INCHI: 1S/C6H6N2O2/c1-4-2-7-8-3-5(4)6(9)10/h2-3H,1H3,(H,9,10)
• Isómeros SMILES: CC1=CN=NC=C1C(=O)O
• Peso molecular: 138.126
• Reaxy-Rn: 33048145
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=33048145&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazines
• Subclass: Pyridazines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridazines and derivatives
• Alternative Parents: Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridazine - Heteroaromatic compound - Azacycle - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 138.120 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 138.043 Da
• Monoisotopic Mass: 138.043 Da
• Topological Polar Surface Area: 63.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 138.000
• 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