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Vofopitant dihydrochloride

CAT: 0931-T13329L-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T13329L-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
168266-51-1
Target
Neurokinin receptor
Related Pathways
GPCR/G Protein, Neuroscience
Purity
0.9899
Bioactivity
Vofopitant dihydrochloride (GR 205171A) is an orally available, selective tachykinin NK1 receptor antagonist that inhibits [3H]SP binding to NK1 with pKi values of 9.5 and 10.6, respectively. It is a potential compound for the treatment of pathological vomiting.
Smiles
Cl.Cl.COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)-n1nnnc1C(F)(F)F
Molecular Formula
C21H25Cl2F3N6O
Molecular Weight
505.36
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Vofopitant Dihydrochloride

See also: Vofopitant (has active moiety).

CAS Number168266-51-1
PubChem CID6918330
IUPAC Name(2S,3S)-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
Molecular FormulaC21H25Cl2F3N6O
Molecular Weight505.4
Topological Polar Surface Area76.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count33
Formal Charge0
Complexity562
SMILES
COC1=C(C=C(C=C1)N2C(=NN=N2)C(F)(F)F)CN[C@H]3CCCN[C@H]3C4=CC=CC=C4.Cl.Cl
InChI
InChI=1S/C21H23F3N6O.2ClH/c1-31-18-10-9-16(30-20(21(22,23)24)27-28-29-30)12-15(18)13-26-17-8-5-11-25-19(17)14-6-3-2-4-7-14;;/h2-4,6-7,9-10,12,17,19,25-26H,5,8,11,13H2,1H3;2*1H/t17-,19-;;/m0../s1
InChIKey
YVNRXILPJNISEM-FFUVTKDNSA-N
Chemical Structure
2D Structure
2D structure of Vofopitant Dihydrochloride
CAS: 168266-51-1
CID: 6918330
Formula: C21H25Cl2F3N6O
MW: 505.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight505.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass504.1418993
Monoisotopic Mass504.1418993
Topological Polar Surface Area76.9 Ų
Heavy Atom Count33
Formal Charge0
Complexity562
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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Alternative Products

CatalogName
MBS3845973-01Vofopitant dihydrochloride
HY-12143-01Vofopitant (dihydrochloride)
A21543-10Vofopitant dihydrochloride 10mg
A21543-5Vofopitant dihydrochloride 5mg
A21543-1Vofopitant dihydrochloride 1mg
A21543-50Vofopitant dihydrochloride 50mg
A21543-100Vofopitant dihydrochloride 100mg
A21543-25Vofopitant dihydrochloride 25mg
A21543-500Vofopitant dihydrochloride 500mg
A21543-10mM-DVofopitant dihydrochloride 10mM * 1mL in DMSO

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