CPYPP

CAT: 0607-BA5956-10Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0607-BA5956-10Size:10 mg

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

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CAS Number

310460-39-0

Form

A solid

Molecular Formula

C18H13ClN2O2

Molecular Weight

324.76

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

Cpypp

CAS Number	310460-39-0
PubChem CID	2248186
IUPAC Name	(4E)-4-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-1-phenylpyrazolidine-3,5-dione
Molecular Formula	C18H13ClN2O2
Molecular Weight	324.8
XLogP	4.1
Topological Polar Surface Area	49.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Heavy Atom Count	23
Formal Charge	0
Complexity	523

SMILES

C1=CC=C(C=C1)N2C(=O)/C(=C/C=C/C3=CC=CC=C3Cl)/C(=O)N2

InChI

InChI=1S/C18H13ClN2O2/c19-16-12-5-4-7-13(16)8-6-11-15-17(22)20-21(18(15)23)14-9-2-1-3-10-14/h1-12H,(H,20,22)/b8-6+,15-11+

InChIKey

VVZJFICTTKPNCK-KVDBUQHUSA-N

Chemical Structure

2D Structure

CAS: 310460-39-0

CID: 2248186

Formula: C18H13ClN2O2

MW: 324.8

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	324.8
XLogP3	4.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	324.0665554
Monoisotopic Mass	324.0665554
Topological Polar Surface Area	49.4 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	523
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes