AT7867 2HCl 100mg

CAT: 0628-A15006-100Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0628-A15006-100Size:100 mg

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CAS Number

1431697-86-7

Chemical Information

AT7867 dihydrochloride

CAS Number	1431697-86-7
PubChem CID	71576653
IUPAC Name	4-(4-chlorophenyl)-4-[4-(1H-pyrazol-4-yl)phenyl]piperidine;dihydrochloride
Molecular Formula	C20H22Cl3N3
Molecular Weight	410.8
Topological Polar Surface Area	40.7
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Heavy Atom Count	26
Formal Charge	0
Complexity	394

SMILES

C1CNCCC1(C2=CC=C(C=C2)C3=CNN=C3)C4=CC=C(C=C4)Cl.Cl.Cl

InChI

InChI=1S/C20H20ClN3.2ClH/c21-19-7-5-18(6-8-19)20(9-11-22-12-10-20)17-3-1-15(2-4-17)16-13-23-24-14-16;;/h1-8,13-14,22H,9-12H2,(H,23,24);2*1H

InChIKey

ICUAUJBVBVIUAE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1431697-86-7

CID: 71576653

Formula: C20H22Cl3N3

MW: 410.8

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	410.8
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	409.087931
Monoisotopic Mass	409.087931
Topological Polar Surface Area	40.7 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	394
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	3
Compound Is Canonicalized	Yes

Catalog	Name
MBS3840767-01	AT7867 2HCl
A5653-5	AT7867