3-Hydroxy-2-methyl-4-quinolinecarboxylic acid - ≥97% , CAS No.117-57-7

CAS: 117-57-7 Cat. No.: H132757 Peso molecular: 203.19 Número EC: 204-198-1

GRADE & PURITY ≥97%

Synonyms

AKOS003601411 | Cinchoninic acid, 3-hydroxy-2-methyl- | 3-hydroxy-2-methyl-quinolin-4-carboxylic acid | 3-Oxyquinaldine-4-carboxylic | SY109867 | Maybridge1_004368 | CCG-253871 | W-108563 | 3-Hydroxy-2-methyl-4-quinolinecarboxylic acid | FT-0631671 | 3-Hy

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

AKOS003601411 | Cinchoninic acid, 3-hydroxy-2-methyl- | 3-hydroxy-2-methyl-quinolin-4-carboxylic acid | 3-Oxyquinaldine-4-carboxylic | SY109867 | Maybridge1_004368 | CCG-253871 | W-108563 | 3-Hydroxy-2-methyl-4-quinolinecarboxylic acid | FT-0631671 | 3-Hy

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488183888
• Sonrisas canónicas: CC1=NC2=CC=CC=C2C(=C1O)C(=O)O
• IUPAC Name: 3-hydroxy-2-methylquinoline-4-carboxylic acid
• InChIKey: RVGATDHHYVSTQG-UHFFFAOYSA-N
• INCHI: 1S/C11H9NO3/c1-6-10(13)9(11(14)15)7-4-2-3-5-8(7)12-6/h2-5,13H,1H3,(H,14,15)
• Isómeros SMILES: CC1=NC2=CC=CC=C2C(=C1O)C(=O)O
• WGK Alemania: 1
• Peso molecular: 203.19
• Reaxy-Rn: 12703
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12703&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Quinolines and derivatives
      • Subclass Quinoline carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinolines and derivatives
• Subclass: Quinoline carboxylic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoline carboxylic acids
• Alternative Parents: Hydroxyquinolines Pyridinecarboxylic acids Methylpyridines Hydroxypyridines Benzenoids Vinylogous acids Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline-4-carboxylic acid - Hydroxyquinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Methylpyridine - Hydroxypyridine - Pyridine - Benzenoid - Vinylogous acid - Heteroaromatic compound - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carboxylic acid - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions.
• 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

Propiedades químicas y físicas

• Punto de fusión (°C): 235°C
• Peso molecular: 203.190 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 203.058 Da
• Monoisotopic Mass: 203.058 Da
• Topological Polar Surface Area: 70.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 256.000
• 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