AS 35 - ≥98% , CAS No.108427-72-1

CAS: 108427-72-1 Cat. No.: A1038361 PubChem CID: 130135

등급 & 순도 ≥98%

Storage

Room temperature

사양

사양 및 순도

≥98%

보관 조건

Room temperature

작업 유형

ANTAGONIST

순수함

≥98%

이름과 식별자

정식 스마일

CCCC1=C(C=CC(=C1O)C(=O)C)OCC2=CC=CN3C2=NC=C(C3=O)C4=NNN=N4

IUPAC Name

9-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-(2H-tetrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one

InChIKey

RVRGDCZGEKSIRW-UHFFFAOYSA-N

INCHI

1S/C21H20N6O4/c1-3-5-15-17(8-7-14(12(2)28)18(15)29)31-11-13-6-4-9-27-20(13)22-10-16(21(27)30)19-23-25-26-24-19/h4,6-10,29H,3,5,11H2,1-2H3,(H,23,24,25,26)

이성체 SMILES

CCCC1=C(C=CC(=C1O)C(=O)C)OCC2=CC=CN3C2=NC=C(C3=O)C4=NNN=N4

대체 CAS

108427-72-1

PubChem CID

130135

MeSH 용어

9-((4-acetyl-3-hydroxy-2-propylphenoxy)methyl)-3-(1H-tetrazol-5-yl)-4H-pyrido(1,2-a)pyrimidin-4-one;AS 35;AS 35 potassium salt;AS-35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 분류 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Pyridopyrimidines Acetophenones Phenylpropanes Phenoxy compounds Phenol ethers Aryl alkyl ketones Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids Pyrimidones Alkyl aryl ethers Pyridines and derivatives Heteroaromatic compounds Vinylogous acids Tetrazoles Lactams Azacyclic compounds Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alkyl-phenylketone - Pyridopyrimidine - Acetophenone - Phenylpropane - Phenoxy compound - Benzoyl - Phenol ether - Aryl alkyl ketone - 1-hydroxy-4-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Pyrimidone - Monocyclic benzene moiety - Pyridine - Benzenoid - Pyrimidine - Azole - Heteroaromatic compound - Vinylogous acid - Tetrazole - Lactam - Ether - Azacycle - Organoheterocyclic compound - Organopnictogen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and 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

화학 및 물리적 특성

• 분자량: 420.400 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 420.155 Da
• Monoisotopic Mass: 420.155 Da
• Topological Polar Surface Area: 134.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 851.000
• 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