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MELK-8a hydrochloride 10mg

CAT: 0628-A21751-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0628-A21751-10Size:10 mg
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CAS Number
2096992-20-8

Chemical Information

MELK-8a hydrochloride
CAS Number2096992-20-8
PubChem CID126843227
IUPAC Name1-methyl-4-[4-[4-[3-(piperidin-4-ylmethoxy)-4-pyridinyl]pyrazol-1-yl]phenyl]piperazine;hydrochloride
Molecular FormulaC25H33ClN6O
Molecular Weight469.0
Topological Polar Surface Area58.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count33
Formal Charge0
Complexity557
SMILES
CN1CCN(CC1)C2=CC=C(C=C2)N3C=C(C=N3)C4=C(C=NC=C4)OCC5CCNCC5.Cl
InChI
InChI=1S/C25H32N6O.ClH/c1-29-12-14-30(15-13-29)22-2-4-23(5-3-22)31-18-21(16-28-31)24-8-11-27-17-25(24)32-19-20-6-9-26-10-7-20;/h2-5,8,11,16-18,20,26H,6-7,9-10,12-15,19H2,1H3;1H
InChIKey
AFGMSRRNYDSRPT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of MELK-8a hydrochloride
CAS: 2096992-20-8
CID: 126843227
Formula: C25H33ClN6O
MW: 469.0
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight469.0
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass468.2404374
Monoisotopic Mass468.2404374
Topological Polar Surface Area58.5 Ų
Heavy Atom Count33
Formal Charge0
Complexity557
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes