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VMAT2-IN-I HCl

CAT: 0931-T24941-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T24941-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1436695-49-6
Target
Monoamine Transporter, Others
Related Pathways
Others, Membrane transporter/Ion channel
Bioactivity
VMAT2-IN-I HCl is an inhibitor of vesicular monoamine transporter-2. It also has 15- fold greater affinity than GZ- 793A.
Smiles
C([C@H](CO)O)N1[C@H](CCC2=CC=C(OC(F)F)C=C2)CC[C@@H]1CCC3=CC=C(OC(F)F)C=C3.Cl
Molecular Formula
C25H32ClF4NO4
Molecular Weight
521.97
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

VMAT2-IN-I HCl
CAS Number1436695-49-6
PubChem CID72188656
IUPAC Name(2R)-3-[(2S,5R)-2,5-bis[2-[4-(difluoromethoxy)phenyl]ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride
Molecular FormulaC25H32ClF4NO4
Molecular Weight522.0
Topological Polar Surface Area62.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count13
Heavy Atom Count35
Formal Charge0
Complexity515
SMILES
C1C[C@H](N([C@H]1CCC2=CC=C(C=C2)OC(F)F)C[C@H](CO)O)CCC3=CC=C(C=C3)OC(F)F.Cl
InChI
InChI=1S/C25H31F4NO4.ClH/c26-24(27)33-22-11-3-17(4-12-22)1-7-19-9-10-20(30(19)15-21(32)16-31)8-2-18-5-13-23(14-6-18)34-25(28)29;/h3-6,11-14,19-21,24-25,31-32H,1-2,7-10,15-16H2;1H/t19-,20+,21-;/m1./s1
InChIKey
IUOHFZVLXJSQCL-SXWPHCFWSA-N
Chemical Structure
2D Structure
2D structure of VMAT2-IN-I HCl
CAS: 1436695-49-6
CID: 72188656
Formula: C25H32ClF4NO4
MW: 522.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight522.0
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count13
Exact Mass521.1955988
Monoisotopic Mass521.1955988
Topological Polar Surface Area62.2 Ų
Heavy Atom Count35
Formal Charge0
Complexity515
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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