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Home> Hot Product Listed P   > Ponatinib
480-75-1 structure

Ponatinib

CAS No.:480-75-1
Molecular Weight:387.857
Molecular Formula:C11H12N2OS (isomer)
Names and Identifiers
Synonyms

AP24534

Inchi
InChI=1S/C18H26ClNO6/c1-10-8-18(24,11(2)19)16(22)26-13-5-7-20-6-4-12(14(13)20)9-25-15(21)17(10,3)23/h4,10-11,13-14,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17+,18+/m1/s1
InChkey
CKPJPJSVQMEGBC-HRKZPBNPSA-N
Canonical Smiles
CC1CC(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)(C(C)Cl)O
Properties
Density
1.08
Boiling Point
596.7°C at 760 mmHg
Refractive Index
1.579
Flash Point
213.3°C
Safety and Handling
PackingGroup
III
Transport
1544
Computational chemical data
  • Molecular Weight:387.857g/mol
  • Molecular Formula:C11H12N2OS
  • Compound Is Canonicalized:True
  • Exact Mass:387.145
  • Monoisotopic Mass:387.145
  • Complexity:639
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:96.3A^2
  • Heavy Atom Count:26
  • Defined Atom Stereocenter Count:6
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB6OAAEAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAQAAAAAAAAHgIACAAADX/hgEYCCAMABgCI AiDSCAKAAAAgAAAACAFIAwgDBBIBoQAHUAAGwACbIAPY7HzOgAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
 
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