Cobimetinib (R-enantiomer) - ≥99% , CAS No.934660-94-3

CAS: 934660-94-3 Cat. No.: C1054401 PubChem CID: 16222097

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

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.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1CCNC(C1)C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4)I)F)O
• IUPAC Name: [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2R)-piperidin-2-yl]azetidin-1-yl]methanone
• InChIKey: BSMCAPRUBJMWDF-QGZVFWFLSA-N
• INCHI: 1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m1/s1
• Isomeric SMILES: C1CCN[C@H](C1)C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4)I)F)O
• Alternate CAS: 934660-94-3
• PubChem CID: 16222097

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 Anthranilamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides
• Direct Parent: Anthranilamides
• Alternative Parents: 2-aminobenzamides 3-halobenzoic acids and derivatives 4-halobenzoic acids and derivatives Aniline and substituted anilines Benzoyl derivatives Iodobenzenes Fluorobenzenes Piperidines Aryl fluorides Aryl iodides Vinylogous amides Tertiary carboxylic acid amides Tertiary alcohols 1,2-aminoalcohols Amino acids and derivatives Azetidines Dialkylamines Azacyclic compounds Hydrocarbon derivatives Organic oxides Organofluorides Organopnictogen compounds Organoiodides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminobenzamide - Anthranilamide - Aminobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - 2-aminobenzamide - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoyl - Aniline or substituted anilines - Iodobenzene - Halobenzene - Fluorobenzene - Aryl fluoride - Piperidine - Aryl halide - Aryl iodide - Tertiary carboxylic acid amide - Tertiary alcohol - Vinylogous amide - 1,2-aminoalcohol - Amino acid or derivatives - Azetidine - Carboxamide group - Azacycle - Secondary amine - Organoheterocyclic compound - Secondary aliphatic amine - Carboxylic acid derivative - Organonitrogen compound - Alcohol - Organooxygen compound - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organoiodide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anthranilamides. These are aromatic compound containing a benzene carboxamide moiety that carries an amine group at the 2-position of the benzene 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

Chemical and Physical Properties

• Molecular Weight: 531.300 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 531.063 Da
• Monoisotopic Mass: 531.063 Da
• Topological Polar Surface Area: 64.599 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 624.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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