7-Chloro-2-methyl-quinoline-3-carboxylic acid - ≥97% , CAS No.171270-39-6

CAS: 171270-39-6 Cat. No.: C337926 Molecular Weight: 221.64 EC Number: 981-733-1

GRADE & PURITY ≥97%

Synonyms

DTXSID00394870 | EN300-07135 | F1922-0004 | MBUYIVCGUGFJFH-UHFFFAOYSA-N | J-010708 | MFCD05863549 | 7-Chloro-2-methyl-quinoline-3-carboxylic acid | 7-chloro-2-methylquinoline-3-carboxylic acid | 7-CHLORO-2METHYLQUINOLINE-3-CARBOXYLIC ACID | AB22507 | AKOS

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID00394870 | EN300-07135 | F1922-0004 | MBUYIVCGUGFJFH-UHFFFAOYSA-N | J-010708 | MFCD05863549 | 7-Chloro-2-methyl-quinoline-3-carboxylic acid | 7-chloro-2-methylquinoline-3-carboxylic acid | 7-CHLORO-2METHYLQUINOLINE-3-CARBOXYLIC ACID | AB22507 | AKOS

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=C(C=C2C=CC(=CC2=N1)Cl)C(=O)O
• IUPAC Name: 7-chloro-2-methylquinoline-3-carboxylic acid
• InChIKey: MBUYIVCGUGFJFH-UHFFFAOYSA-N
• INCHI: 1S/C11H8ClNO2/c1-6-9(11(14)15)4-7-2-3-8(12)5-10(7)13-6/h2-5H,1H3,(H,14,15)
• Isomeric SMILES: CC1=C(C=C2C=CC(=CC2=N1)Cl)C(=O)O
• WGK Germany: 3
• Molecular Weight: 221.64
• Reaxy-Rn: 22375839
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22375839&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Quinoline carboxylic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoline carboxylic acids
• Alternative Parents: Chloroquinolines Pyridinecarboxylic acids Methylpyridines Benzenoids Aryl chlorides Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline-3-carboxylic acid - Haloquinoline - Chloroquinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Methylpyridine - Aryl chloride - Aryl halide - Pyridine - Benzenoid - Heteroaromatic compound - Carboxylic acid - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Refractive Index: n20D1.67 (Predicted)
• Boil Point(°C): 374.86° C at 760 mmHg (Predicted)
• Melt Point(°C): 214-216° C (dec.)
• Molecular Weight: 221.640 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 221.024 Da
• Monoisotopic Mass: 221.024 Da
• Topological Polar Surface Area: 50.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 259.000
• 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