(-)-N,N'-(1R,2R)-1,2-DiaMinocyclohexanediylbis(2-pyridinecarboxaMide) - ≥95% , CAS No.218290-24-5

CAS: 218290-24-5 Cat. No.: D133180 Molecular Weight: 324.38

GRADE & PURITY ≥95%

Synonyms

(-)-N,N'-(1R,2R)-1,2-DIAMINOCYCLOHEXANEDIYLBIS(2-PYRIDINECARBOXAMIDE);(1R,2R)-(-)-1,2-BIS[(2-PYRIDINYLCARBONYL)AMINO]CYCLOHEXANE;(1R,2R)-1,2-BIS(2-PYRIDINECARBOXAMIDO)CYCLOHEXANE;(1R,2R)-N,N'-1,2-CYCLOHEXANEDIYLBIS(2-PYRIDINECARBOXAMIDE);(R,R)-DACH-PYRIDY

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(-)-N, N'-(1R, 2R)-1, 2-DIAMINOCYCLOHEXANEDIYLBIS(2-PYRIDINECARBOXAMIDE);(1R, 2R)-(-)-1, 2-BIS[(2-PYRIDINYLCARBONYL)AMINO]CYCLOHEXANE;(1R, 2R)-1, 2-BIS(2-PYRIDINECARBOXAMIDO)CYCLOHEXANE;(1R, 2R)-N, N'-1, 2-CYCLOHEXANEDIYLBIS(2-PYRIDINECARBOXAMIDE);(R, R)-DACH-PYRIDY

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504765692
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765692
• Canonical Smiles: C1CCC(C(C1)NC(=O)C2=CC=CC=N2)NC(=O)C3=CC=CC=N3
• IUPAC Name: N-[(1R,2R)-2-(pyridine-2-carbonylamino)cyclohexyl]pyridine-2-carboxamide
• InChIKey: BVYFDUZVVBXFBQ-ZIAGYGMSSA-N
• INCHI: 1S/C18H20N4O2/c23-17(15-9-3-5-11-19-15)21-13-7-1-2-8-14(13)22-18(24)16-10-4-6-12-20-16/h3-6,9-14H,1-2,7-8H2,(H,21,23)(H,22,24)/t13-,14-/m1/s1
• Isomeric SMILES: C1CC[C@H]([C@@H](C1)NC(=O)C2=CC=CC=N2)NC(=O)C3=CC=CC=N3
• WGK Germany: 3
• Alternate CAS: 201551-23-7
• Molecular Weight: 324.38
• Reaxy-Rn: 432869
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=432869&ln=

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: Pyridinecarboxamides
• Alternative Parents: 2-heteroaryl carboxamides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridinecarboxamide - 2-heteroaryl carboxamide - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinecarboxamides. These are compounds containing a pyridine ring bearing a carboxamide.
• 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: 324.400 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 324.159 Da
• Monoisotopic Mass: 324.159 Da
• Topological Polar Surface Area: 84.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 403.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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