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MPP hydrochloride

CAT: 0127-BUP11587-04Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP11587-04Size:50 mg
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CAS Number
2863676-89-3
Synonyms
MPP hydrochloride (289726-02-9 Free base)
Purity
=98%
Smiles
OC1=CC=C(C2=NN(C3=CC=C(O)C=C3)C(C4=CC=C(OCCN5CCCCC5)C=C4)=C2C)C=C1.Cl

Chemical Information

MPP hydrochloride
CAS Number2863676-89-3
PubChem CID163408961
IUPAC Name4-[1-(4-hydroxyphenyl)-4-methyl-5-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazol-3-yl]phenol;hydrochloride
Molecular FormulaC29H32ClN3O3
Molecular Weight506.0
Topological Polar Surface Area70.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count36
Formal Charge0
Complexity621
SMILES
CC1=C(N(N=C1C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)C4=CC=C(C=C4)OCCN5CCCCC5.Cl
InChI
InChI=1S/C29H31N3O3.ClH/c1-21-28(22-5-11-25(33)12-6-22)30-32(24-9-13-26(34)14-10-24)29(21)23-7-15-27(16-8-23)35-20-19-31-17-3-2-4-18-31;/h5-16,33-34H,2-4,17-20H2,1H3;1H
InChIKey
NUFZYMONJXOTFN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of MPP hydrochloride
CAS: 2863676-89-3
CID: 163408961
Formula: C29H32ClN3O3
MW: 506.0
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight506.0
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass505.2132196
Monoisotopic Mass505.2132196
Topological Polar Surface Area70.8 Ų
Heavy Atom Count36
Formal Charge0
Complexity621
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

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