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MDL-72527 free base

CAT: 0931-T71709-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T71709-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
99207-33-7
Target
Endogenous Metabolite, Others
Related Pathways
Others, Metabolism
Bioactivity
MDL-72527 free base is a polyamine oxidase inactivator.
Smiles
C(CCNCC=C=C)CNCC=C=C
Molecular Formula
C12H20N2
Molecular Weight
192.3
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Mdl72527
CAS Number99207-33-7
PubChem CID4026
IUPAC NameN,N'-bis(buta-2,3-dienyl)butane-1,4-diamine
Molecular FormulaC12H20N2
Molecular Weight192.30
XLogP0.6
Topological Polar Surface Area24.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count9
Heavy Atom Count14
Formal Charge0
Complexity184
SMILES
C=C=CCNCCCCNCC=C=C
InChI
InChI=1S/C12H20N2/c1-3-5-9-13-11-7-8-12-14-10-6-4-2/h5-6,13-14H,1-2,7-12H2
InChIKey
IKSQCMLJDHRWOA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Mdl72527
CAS: 99207-33-7
CID: 4026
Formula: C12H20N2
MW: 192.30
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight192.30
XLogP30.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count9
Exact Mass192.162648646
Monoisotopic Mass192.162648646
Topological Polar Surface Area24.1 Ų
Heavy Atom Count14
Formal Charge0
Complexity184
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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