Ciramadol , CAS No.63269-31-8

CAS: 63269-31-8 Cat. No.: C1010874 Summenformel: C₁₅H₂₃NO₂ Molekulargewicht: 249.35 PubChem CID: 44463

Storage

Room temperature

Specifications

Storage

Room temperature

Namen und Kennungen

• Kanonisches Lächeln: CN(C)C(C1CCCCC1O)C2=CC(=CC=C2)O
• IUPAC Name: 3-[(R)-dimethylamino-[(1R,2R)-2-hydroxycyclohexyl]methyl]phenol
• InChIKey: UVTLONZTPXCUPU-ZNMIVQPWSA-N
• INCHI: 1S/C15H23NO2/c1-16(2)15(11-6-5-7-12(17)10-11)13-8-3-4-9-14(13)18/h5-7,10,13-15,17-18H,3-4,8-9H2,1-2H3/t13-,14+,15-/m0/s1
• Isomere SMILES: CN(C)[C@H]([C@H]1CCCC[C@H]1O)C2=CC(=CC=C2)O
• PubChem CID: 44463
• Molekulargewicht: 249.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Alcohols and polyols
        • Ebene5 Secondary alcohols
          • Ebene6 Cyclohexanols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Secondary alcohols
• Direct Parent: Cyclohexanols
• Alternative Parents: Aralkylamines 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Trialkylamines Cyclic alcohols and derivatives Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Cyclohexanol - Aralkylamine - Phenol - Monocyclic benzene moiety - Benzenoid - Cyclic alcohol - Tertiary aliphatic amine - Tertiary amine - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Amine - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as cyclohexanols. These are compounds containing an alcohol group attached to a cyclohexane ring.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 249.350 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 249.173 Da
• Monoisotopic Mass: 249.173 Da
• Topological Polar Surface Area: 43.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 257.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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