Pyrazolam - 1.0 mg/mL in acetonitrile, ampule of 1 mL, certified reference material, Cerilliant , CAS No.39243-02-2

CAS: 39243-02-2 Cat. No.: P1335005 Formule: C₁₆H₁₂BrN₅ Poids moléculaire: 354.2 PubChem CID: 12562545

GRADE & PURITY 1.0 mg/mL in acetonitrile, ampule of 1 mL, certified reference material, Cerilliant

Storage

Room temperature

Shipped In

Normal

Specifications

Spécifications et pureté

1.0 mg/mL in acetonitrile, ampule of 1 mL, certified reference material, Cerilliant

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Noms et identifiants

• Sourires canoniques: CC1=NN=C2N1C3=C(C=C(C=C3)Br)C(=NC2)C4=CC=CC=N4
• IUPAC Name: 8-bromo-1-methyl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• InChIKey: BGRWSFIQQPVEML-UHFFFAOYSA-N
• INCHI: 1S/C16H12BrN5/c1-10-20-21-15-9-19-16(13-4-2-3-7-18-13)12-8-11(17)5-6-14(12)22(10)15/h2-8H,9H2,1H3
• Isomères SMILES: CC1=NN=C2N1C3=C(C=C(C=C3)Br)C(=NC2)C4=CC=CC=N4
• CAS alternatif: 39243-02-2
• PubChem CID: 12562545
• Termes d'entrée MeSH: 8-bromo-1-methyl-6-pyridin-2-yl-4H-(1,2,4)triazolo(4,3-a)(1,4)benzodiazepine;pyrazolam
• Poids moléculaire: 354.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzodiazepines
      • Subclass 1,4-benzodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzodiazepines
• Subclass: 1,4-benzodiazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,4-benzodiazepines
• Alternative Parents: Pyridines and derivatives Benzenoids Aryl bromides Triazoles Heteroaromatic compounds Ketimines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,4-benzodiazepine - Aryl bromide - Aryl halide - Pyridine - Benzenoid - Heteroaromatic compound - Azole - 1,2,4-triazole - Ketimine - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organohalogen compound - Organic nitrogen compound - Imine - Organobromide - Organonitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 354.200 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 353.028 Da
• Monoisotopic Mass: 353.028 Da
• Topological Polar Surface Area: 56.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 442.000
• 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

Foire aux questions

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 39243-02-2, the molecular formula is C16H12BrN5, and the molecular weight is 354.2 g/mol. InChIKey BGRWSFIQQPVEML-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.