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Aldumastat

CAT: 0607-BA7132-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-BA7132-5Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1957278-93-1
Form
A solid
Molecular Formula
C20H24F2N4O3
Molecular Weight
406.43
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

Aldumastat
CAS Number1957278-93-1
PubChem CID121448788
IUPAC Name(5S)-5-cyclopropyl-5-[3-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
Molecular FormulaC20H24F2N4O3
Molecular Weight406.4
XLogP1.6
Topological Polar Surface Area81.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count29
Formal Charge0
Complexity679
SMILES
C[C@H]1CN(CCN1C2=CC(=CC(=C2)F)F)C(=O)CC[C@@]3(C(=O)NC(=O)N3)C4CC4
InChI
InChI=1S/C20H24F2N4O3/c1-12-11-25(6-7-26(12)16-9-14(21)8-15(22)10-16)17(27)4-5-20(13-2-3-13)18(28)23-19(29)24-20/h8-10,12-13H,2-7,11H2,1H3,(H2,23,24,28,29)/t12-,20-/m0/s1
InChIKey
CMLVKUWQFZQPPS-YUNKPMOVSA-N
Chemical Structure
2D Structure
2D structure of Aldumastat
CAS: 1957278-93-1
CID: 121448788
Formula: C20H24F2N4O3
MW: 406.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight406.4
XLogP31.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass406.18164696
Monoisotopic Mass406.18164696
Topological Polar Surface Area81.8 Ų
Heavy Atom Count29
Formal Charge0
Complexity679
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-137430-01Aldumastat

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