ML401 25mg

CAT: 0628-A18799-25Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0628-A18799-25Size:25 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1597489-14-9

Chemical Information

(E)-3-(4-bromophenyl)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one

CAS Number	1597489-14-9
PubChem CID	73169083
IUPAC Name	(E)-3-(4-bromophenyl)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
Molecular Formula	C20H20BrClN2O
Molecular Weight	419.7
XLogP	4.4
Topological Polar Surface Area	23.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Heavy Atom Count	25
Formal Charge	0
Complexity	449

SMILES

C1CN(CCN1CC2=CC=C(C=C2)Cl)C(=O)/C=C/C3=CC=C(C=C3)Br

InChI

InChI=1S/C20H20BrClN2O/c21-18-6-1-16(2-7-18)5-10-20(25)24-13-11-23(12-14-24)15-17-3-8-19(22)9-4-17/h1-10H,11-15H2/b10-5+

InChIKey

NXTNVQJKGHAGAX-BJMVGYQFSA-N

Chemical Structure

2D Structure

CAS: 1597489-14-9

CID: 73169083

Formula: C20H20BrClN2O

MW: 419.7

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	419.7
XLogP3	4.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	418.04475
Monoisotopic Mass	418.04475
Topological Polar Surface Area	23.6 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	449
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes