4-Hydroxy-2,7,8-trimethylquinoline - ≥97% , CAS No.449199-19-3

CAS: 449199-19-3 Cat. No.: H170417 Molecular Weight: 187.24 EC Number: 803-827-2

GRADE & PURITY ≥97%

Synonyms

2,7,8-Trimethylquinolin-4(1H)-one | 4-Hydroxy-2,7,8-trimethylquinoline | 2,7,8-trimethylquinolin-4-ol | UXTKZNADIFVKBK-UHFFFAOYSA-N | UXTKZNADIFVKBK-UHFFFAOYSA- | 2,7,8-Trimethyl-4-quinolinol | MFCD02968777 | STK523742 | SCHEMBL11941841 | CCG-321521 | F30

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

2, 7, 8-Trimethylquinolin-4(1H)-one | 4-Hydroxy-2, 7, 8-trimethylquinoline | 2, 7, 8-trimethylquinolin-4-ol | UXTKZNADIFVKBK-UHFFFAOYSA-N | UXTKZNADIFVKBK-UHFFFAOYSA- | 2, 7, 8-Trimethyl-4-quinolinol | MFCD02968777 | STK523742 | SCHEMBL11941841 | CCG-321521 | F30

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504759954
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759954
• Canonical Smiles: CC1=C(C2=C(C=C1)C(=O)C=C(N2)C)C
• IUPAC Name: 2,7,8-trimethyl-1H-quinolin-4-one
• InChIKey: UXTKZNADIFVKBK-UHFFFAOYSA-N
• INCHI: 1S/C12H13NO/c1-7-4-5-10-11(14)6-8(2)13-12(10)9(7)3/h4-6H,1-3H3,(H,13,14)
• Isomeric SMILES: CC1=C(C2=C(C=C1)C(=O)C=C(N2)C)C
• Molecular Weight: 187.24
• Reaxy-Rn: 1527665
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1527665&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Quinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Quinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroquinolones
• Alternative Parents: Hydroquinolines Methylpyridines Benzenoids Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroquinolone - Dihydroquinoline - Methylpyridine - Pyridine - Benzenoid - Vinylogous amide - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroquinolones. These are compounds containing a hydrogenated quinoline bearing a ketone 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

Chemical and Physical Properties

• Sensitivity: Air & Moisture sensitive
• Molecular Weight: 187.240 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 187.1 Da
• Monoisotopic Mass: 187.1 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 282.000
• 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