Metronidazole - ≥96% , CAS No.1071125-59-1

CAS: 1071125-59-1 Cat. No.: B299758 分子式: C₂₇H₁₈O₉ 分子量: 486.43

GRADE & PURITY ≥96%

Storage

Room temperature

Shipped In

Normal

Specifications

仕様と純度

≥96%

保管条件

Room temperature

入荷

Normal

純度

≥96%

名前と識別子

パブケム・シド

504772688

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504772688

カノニカル・スマイル

C1=CC(=CC=C1C(=O)O)OC2=CC(=CC(=C2)OC3=CC=C(C=C3)C(=O)O)OC4=CC=C(C=C4)C(=O)O

IUPAC Name

4-[3,5-bis(4-carboxyphenoxy)phenoxy]benzoic acid

InChIKey

PNPPEOGLIXXLAG-UHFFFAOYSA-N

INCHI

1S/C27H18O9/c28-25(29)16-1-7-19(8-2-16)34-22-13-23(35-20-9-3-17(4-10-20)26(30)31)15-24(14-22)36-21-11-5-18(6-12-21)27(32)33/h1-15H,(H,28,29)(H,30,31)(H,32,33)

異性体SMILES

C1=CC(=CC=C1C(=O)O)OC2=CC(=CC(=C2)OC3=CC=C(C=C3)C(=O)O)OC4=CC=C(C=C4)C(=O)O

分子量

486.43

Reaxy-Rn

23177474

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23177474&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Benzoic acids Phenoxy compounds Phenol ethers Benzoyl derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Benzoic acid - Benzoic acid or derivatives - Phenoxy compound - Phenol ether - Benzoyl - Ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether 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

化学的性質と物理的性質

• 分子量: 486.400 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 9
• Exact Mass: 486.095 Da
• Monoisotopic Mass: 486.095 Da
• Topological Polar Surface Area: 140.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 634.000
• 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

What is the purity of this product?

This product is supplied at ≥96% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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 1071125-59-1, the molecular formula is C27H18O9, and the molecular weight is 486.43 g/mol. InChIKey PNPPEOGLIXXLAG-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.