Vacquinol-1 10mg

CAT: 0628-A15883-10Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0628-A15883-10Size:10 mg

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CAS Number

5428-80-8

Chemical Information

Vacquinol-1

has antineoplastic activity; structure in first source

CAS Number	5428-80-8
PubChem CID	224644
IUPAC Name	[2-(4-chlorophenyl)quinolin-4-yl]-piperidin-2-ylmethanol
Molecular Formula	C21H21ClN2O
Molecular Weight	352.9
XLogP	4.1
Topological Polar Surface Area	45.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	25
Formal Charge	0
Complexity	426

SMILES

C1CCNC(C1)C(C2=CC(=NC3=CC=CC=C32)C4=CC=C(C=C4)Cl)O

InChI

InChI=1S/C21H21ClN2O/c22-15-10-8-14(9-11-15)20-13-17(16-5-1-2-6-18(16)24-20)21(25)19-7-3-4-12-23-19/h1-2,5-6,8-11,13,19,21,23,25H,3-4,7,12H2

InChIKey

VKLJPGAHSLIQKH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 5428-80-8

CID: 224644

Formula: C21H21ClN2O

MW: 352.9

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	352.9
XLogP3	4.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	352.1342410
Monoisotopic Mass	352.1342410
Topological Polar Surface Area	45.2 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	426
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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