3-amino-1-methyl-1H-pyrazole-4-carbonitrile - ≥97% , CAS No.21230-50-2

CAS: 21230-50-2 Cat. No.: A175719 Peso molecular: 122.131 Número EC: 813-663-3

GRADE & PURITY ≥97%

Synonyms

BCP17729 | AM9770 | Z1198305225 | 1H-Pyrazole-4-carbonitrile, 3-amino-1-methyl- | 3-Amino-1-methyl-1H-pyrazole-4-carbonitrile | TS-01618 | DTXSID00442961 | AKOS006306538 | FBQOIRKIQMQJNS-UHFFFAOYSA-N | MFCD11040163 | SY034494 | EX-A1026 | 1-Methyl-3-amino

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

BCP17729 | AM9770 | Z1198305225 | 1H-Pyrazole-4-carbonitrile, 3-amino-1-methyl- | 3-Amino-1-methyl-1H-pyrazole-4-carbonitrile | TS-01618 | DTXSID00442961 | AKOS006306538 | FBQOIRKIQMQJNS-UHFFFAOYSA-N | MFCD11040163 | SY034494 | EX-A1026 | 1-Methyl-3-amino

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488196763
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196763
• Sonrisas canónicas: CN1C=C(C(=N1)N)C#N
• IUPAC Name: 3-amino-1-methylpyrazole-4-carbonitrile
• InChIKey: FBQOIRKIQMQJNS-UHFFFAOYSA-N
• INCHI: 1S/C5H6N4/c1-9-3-4(2-6)5(7)8-9/h3H,1H3,(H2,7,8)
• Isómeros SMILES: CN1C=C(C(=N1)N)C#N
• Peso molecular: 122.131
• Reaxy-Rn: 119086
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=119086&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Imidolactams

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Imidolactams
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidolactams
• Alternative Parents: Pyrazoles Heteroaromatic compounds Nitriles Azacyclic compounds Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Imidolactam - Heteroaromatic compound - Pyrazole - Azole - Azacycle - Nitrile - Carbonitrile - Organic nitrogen compound - Cyanide - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as imidolactams. These are cyclic organooxygen compounds containing the structure RC(=N)N where the central carbon atom and one of the linked nitrogen atoms are part of the same ring( R here is an organyl group). They can also be viewed as analogs of lactams where the oxygen atom is replaced by a nitrogen atom.
• 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: 122.130 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 122.059 Da
• Monoisotopic Mass: 122.059 Da
• Topological Polar Surface Area: 67.600 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 146.000
• 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

Referencias

1. Pingfeng Fu, Xiaofeng Lin, Gen Li, Zihao Chen, Hua Peng.  (2018)  Degradation of Thiol Collectors Using Ozone at a Low Dosage: Kinetics, Mineralization, Ozone Utilization, and Changes of Biodegradability and Water Quality Parameters.  Minerals,  8  (11): (477).  [PMID:] [10.3390/min8110477]