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Nepicastat hydrochloride

CAT: 0931-T6604-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T6604-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
170151-24-3
Target
Hydroxylase
Related Pathways
Metabolism
Purity
0.9981
Bioactivity
Nepicastat hydrochloride (RS-25560-197 hydrochloride) is an effective and specific inhibitor, which is used for bovine and human dopamine-β-hydroxylase with IC50 of 8.5 nM and 9 nM, respectively.The affinity of Nepicastat for twelve other enzymes and thirteen neurotransmitter receptors is negligible.
Smiles
Cl.NCc1c[nH]c(=S)n1[C@H]1CCc2c(F)cc(F)cc2C1
Molecular Formula
C14H15F2N3S·HCl
Molecular Weight
331.81
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

nepicastat hydrochloride anhydrous
CAS Number170151-24-3
PubChem CID9840545
IUPAC Name4-(aminomethyl)-3-[(2S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione;hydrochloride
Molecular FormulaC14H16ClF2N3S
Molecular Weight331.8
Topological Polar Surface Area73.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count21
Formal Charge0
Complexity429
SMILES
C1CC2=C(C[C@H]1N3C(=CNC3=S)CN)C=C(C=C2F)F.Cl
InChI
InChI=1S/C14H15F2N3S.ClH/c15-9-3-8-4-10(1-2-12(8)13(16)5-9)19-11(6-17)7-18-14(19)20;/h3,5,7,10H,1-2,4,6,17H2,(H,18,20);1H/t10-;/m0./s1
InChIKey
DIPDUAJWNBEVOY-PPHPATTJSA-N
Chemical Structure
2D Structure
2D structure of nepicastat hydrochloride anhydrous
CAS: 170151-24-3
CID: 9840545
Formula: C14H16ClF2N3S
MW: 331.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight331.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass331.0721527
Monoisotopic Mass331.0721527
Topological Polar Surface Area73.4 Ų
Heavy Atom Count21
Formal Charge0
Complexity429
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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