Pirolate - ≥95% , CAS No.55149-05-8

CAS: 55149-05-8 Cat. No.: P1354832 PubChem CID: 135445830

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

仕様と純度

≥95%

保管条件

Room temperature

入荷

Normal

アクションタイプ

ANTAGONIST

純度

≥95%

名前と識別子

• カノニカル・スマイル: CCOC(=O)C1=NC2=C(C=C3C=C(C(=CC3=N2)OC)OC)C(=O)N1
• IUPAC Name: ethyl 7,8-dimethoxy-4-oxo-3H-pyrimido[4,5-b]quinoline-2-carboxylate
• InChIKey: KIDJDJMACBOHKQ-UHFFFAOYSA-N
• INCHI: 1S/C16H15N3O5/c1-4-24-16(21)14-18-13-9(15(20)19-14)5-8-6-11(22-2)12(23-3)7-10(8)17-13/h5-7H,4H2,1-3H3,(H,17,18,19,20)
• 異性体SMILES: CCOC(=O)C1=NC2=C(C=C3C=C(C(=CC3=N2)OC)OC)C(=O)N1
• 代替CAS番号: 55149-05-8
• PubChem CID: 135445830
• NSC番号: 355079

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Quinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Quinolines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinolines and derivatives
• Alternative Parents: Pyrido[2,3-d]pyrimidines Pyrimidinecarboxylic acids Anisoles Pyrimidones Alkyl aryl ethers Pyridines and derivatives Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrido[2,3-d]pyrimidine - Quinoline - Pyridopyrimidine - Pyrimidine-2-carboxylic acid or derivatives - Pyrimidine-2-carboxylic acid - Anisole - Phenol ether - Alkyl aryl ether - Pyrimidone - Pyridine - Benzenoid - Pyrimidine - Heteroaromatic compound - Vinylogous amide - Carboxylic acid ester - Carboxylic acid derivative - Ether - Azacycle - Organonitrogen compound - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as quinolines and derivatives. These are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
• 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: 329.310 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 329.101 Da
• Monoisotopic Mass: 329.101 Da
• Topological Polar Surface Area: 99.100 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 538.000
• 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 ≥95% 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 55149-05-8. InChIKey KIDJDJMACBOHKQ-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.