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 分子式: C₁₆H₁₂BrN₅ 分子量: 354.2 PubChem CID: 12562545

グレード＆純度 1.0 mg/mL in acetonitrile, ampule of 1 mL, certified reference material, Cerilliant

Storage

Room temperature

Shipped In

Normal

仕様

仕様と純度

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

保管条件

Room temperature

入荷

Normal

名前と識別子

カノニカル・スマイル

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

異性体SMILES

CC1=NN=C2N1C3=C(C=C(C=C3)Br)C(=NC2)C4=CC=CC=N4

代替CAS番号

39243-02-2

PubChem CID

12562545

MeSH用語

8-bromo-1-methyl-6-pyridin-2-yl-4H-(1,2,4)triazolo(4,3-a)(1,4)benzodiazepine;pyrazolam

分子量

354.2

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 分子量: 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

よくある質問

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.