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Bicisate dihydrochloride

CAT: 0931-T30444-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T30444-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
14344-58-2
Target
Others
Related Pathways
Others
Bioactivity
Bicisate dihydrochloride is usually complex with technetium Tc99m to measure cerebral blood flow with single-photon emission computed tomography (SPECT) .
Smiles
CCOC([C@H](CS)NCCN[C@@H](CS)C(OCC)=O)=O.Cl.Cl
Molecular Formula
C12H26Cl2N2O4S2
Molecular Weight
397.38
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Bicisate dihydrochloride

See also: Bicisate (has active moiety).

CAS Number14344-58-2
PubChem CID71586979
IUPAC Nameethyl (2R)-2-[2-[[(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]amino]ethylamino]-3-sulfanylpropanoate;dihydrochloride
Molecular FormulaC12H26Cl2N2O4S2
Molecular Weight397.4
Topological Polar Surface Area78.7
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count13
Heavy Atom Count22
Formal Charge0
Complexity265
SMILES
CCOC(=O)[C@H](CS)NCCN[C@@H](CS)C(=O)OCC.Cl.Cl
InChI
InChI=1S/C12H24N2O4S2.2ClH/c1-3-17-11(15)9(7-19)13-5-6-14-10(8-20)12(16)18-4-2;;/h9-10,13-14,19-20H,3-8H2,1-2H3;2*1H/t9-,10-;;/m0../s1
InChIKey
HKASNZKRIQURIX-BZDVOYDHSA-N
Chemical Structure
2D Structure
2D structure of Bicisate dihydrochloride
CAS: 14344-58-2
CID: 71586979
Formula: C12H26Cl2N2O4S2
MW: 397.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight397.4
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count13
Exact Mass396.0711050
Monoisotopic Mass396.0711050
Topological Polar Surface Area78.7 Ų
Heavy Atom Count22
Formal Charge0
Complexity265
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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