Crobenetine , CAS No.221019-25-6

CAS: 221019-25-6 Cat. No.: C985244 Molecular Weight: 379.500

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Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: C[C@@H](CN1CC[C@]2(C3=C(C[C@@H]1C2(C)C)C(=CC=C3)O)C)OCC4=CC=CC=C4
• IUPAC Name: (1S,9R)-1,13,13-trimethyl-10-[(2S)-2-phenylmethoxypropyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol
• InChIKey: VCCBCXVFGHTDQN-UODBTFMRSA-N
• INCHI: 1S/C25H33NO2/c1-18(28-17-19-9-6-5-7-10-19)16-26-14-13-25(4)21-11-8-12-22(27)20(21)15-23(26)24(25,2)3/h5-12,18,23,27H,13-17H2,1-4H3/t18-,23+,25-/m0/s1
• Molecular Weight: 379.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Class 6,7-benzomorphans
      • Subclass 2,6-dimethyl-3-benzazocines

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: 6,7-benzomorphans
• Subclass: 2,6-dimethyl-3-benzazocines
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,6-dimethyl-3-benzazocines
• Alternative Parents: Benzazocines Tetralins Benzylethers Aralkylamines 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Piperidines Trialkylamines Dialkyl ethers Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2,6-dimethyl-3-benzazocine - Benzazocine - Tetralin - Benzylether - 1-hydroxy-4-unsubstituted benzenoid - Aralkylamine - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Monocyclic benzene moiety - Piperidine - Tertiary aliphatic amine - Tertiary amine - Ether - Dialkyl ether - Azacycle - Organoheterocyclic compound - Amine - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2,6-dimethyl-3-benzazocines. These are aromatic compounds containing a 6,7-benzomorphan skeleton, which is substituted by methyl group at the 2- and 6-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

• Molecular Weight: 379.500 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 379.251 Da
• Monoisotopic Mass: 379.251 Da
• Topological Polar Surface Area: 32.700 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 529.000
• 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