2-(Cyclopropylamino)nicotinic acid - ≥97% , CAS No.639807-18-4

CAS: 639807-18-4 Cat. No.: N710485 Molecular Weight: 178.19 PubChem CID: 10035163

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Product Properties

• ALogP: 1.8

Names and Identifiers

• Canonical Smiles: C1CC1NC2=C(C=CC=N2)C(=O)O
• IUPAC Name: 2-(cyclopropylamino)pyridine-3-carboxylic acid
• InChIKey: QVDNJGOBMXAPSJ-UHFFFAOYSA-N
• INCHI: 1S/C9H10N2O2/c12-9(13)7-2-1-5-10-8(7)11-6-3-4-6/h1-2,5-6H,3-4H2,(H,10,11)(H,12,13)
• Isomeric SMILES: C1CC1NC2=C(C=CC=N2)C(=O)O
• PubChem CID: 10035163
• Molecular Weight: 178.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: Aminopyridines and derivatives Imidolactams Vinylogous amides Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - Aminopyridine - Imidolactam - Vinylogous amide - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid 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

• Molecular Weight: 178.190 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 178.074 Da
• Monoisotopic Mass: 178.074 Da
• Topological Polar Surface Area: 62.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 204.000
• 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