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(Iso) -Samixogrel

CAT: 0127-BUP11626-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP11626-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
133276-52-5
Purity
=98%
Smiles
C(=CCCCC(O)=O)(C1=CC=C(CCNS(=O)(=O)C2=CC=C(Cl)C=C2)C=C1)C=3C=CC=NC3

Chemical Information

(Iso)-Samixogrel
CAS Number133276-52-5
PubChem CID6537211
IUPAC Name(Z)-6-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid
Molecular FormulaC25H25ClN2O4S
Molecular Weight485.0
XLogP5
Topological Polar Surface Area105
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Heavy Atom Count33
Formal Charge0
Complexity736
SMILES
C1=CC(=CN=C1)/C(=C\CCCC(=O)O)/C2=CC=C(C=C2)CCNS(=O)(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C25H25ClN2O4S/c26-22-11-13-23(14-12-22)33(31,32)28-17-15-19-7-9-20(10-8-19)24(5-1-2-6-25(29)30)21-4-3-16-27-18-21/h3-5,7-14,16,18,28H,1-2,6,15,17H2,(H,29,30)/b24-5-
InChIKey
LGHLGTHRJNIRCA-ZRJGMHBZSA-N
Chemical Structure
2D Structure
2D structure of (Iso)-Samixogrel
CAS: 133276-52-5
CID: 6537211
Formula: C25H25ClN2O4S
MW: 485.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight485.0
XLogP35
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Exact Mass484.1223562
Monoisotopic Mass484.1223562
Topological Polar Surface Area105 Ų
Heavy Atom Count33
Formal Charge0
Complexity736
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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