5-Amino-4-bromo-3-methyl-1-phenylpyrazole - ≥96% , CAS No.69464-98-8

CAS: 69464-98-8 Cat. No.: A151507 Molecular Weight: 252.12 EC Number: 677-006-0

GRADE & PURITY ≥96%

Synonyms

SCHEMBL1143440 | STL243779 | AKOS000266194 | 4-Bromo-5-methyl-2-phenyl-2H-pyrazol-3- | AS-66977 | EN300-255728 | KNUGDEKPCNCMIO-UHFFFAOYSA-N | DTXSID30402093 | BP-11045 | MFCD04039926 | 4-Bromo-3-methyl-1-phenyl-1H-pyrazol-5-ylamine | 4-bromo-5-methyl-2-p

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL1143440 | STL243779 | AKOS000266194 | 4-Bromo-5-methyl-2-phenyl-2H-pyrazol-3- | AS-66977 | EN300-255728 | KNUGDEKPCNCMIO-UHFFFAOYSA-N | DTXSID30402093 | BP-11045 | MFCD04039926 | 4-Bromo-3-methyl-1-phenyl-1H-pyrazol-5-ylamine | 4-bromo-5-methyl-2-p

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 488194821
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194821
• Canonical Smiles: CC1=NN(C(=C1Br)N)C2=CC=CC=C2
• IUPAC Name: 4-bromo-5-methyl-2-phenylpyrazol-3-amine
• InChIKey: KNUGDEKPCNCMIO-UHFFFAOYSA-N
• INCHI: 1S/C10H10BrN3/c1-7-9(11)10(12)14(13-7)8-5-3-2-4-6-8/h2-6H,12H2,1H3
• Isomeric SMILES: CC1=NN(C(=C1Br)N)C2=CC=CC=C2
• WGK Germany: 3
• Molecular Weight: 252.12
• Reaxy-Rn: 158539
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=158539&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Benzene and substituted derivatives Aryl bromides Heteroaromatic compounds Azacyclic compounds Primary amines Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl bromide - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Organobromide - Organohalogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
• 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

• Solubility: Soluble in Methanol
• Melt Point(°C): 103-107°C
• Molecular Weight: 252.110 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 251.006 Da
• Monoisotopic Mass: 251.006 Da
• Topological Polar Surface Area: 43.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 194.000
• 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