SJ 172550 50mg

CAT: 0628-A15352-50Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0628-A15352-50Size:50 mg

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

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CAS Number

431979-47-4

Chemical Information

SJ-17255

CAS Number	431979-47-4
PubChem CID	1317464
IUPAC Name	methyl 2-[2-chloro-6-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
Molecular Formula	C22H21ClN2O5
Molecular Weight	428.9
XLogP	4.3
Topological Polar Surface Area	77.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Heavy Atom Count	30
Formal Charge	0
Complexity	689

SMILES

CCOC1=C(C(=CC(=C1)/C=C/2\C(=NN(C2=O)C3=CC=CC=C3)C)Cl)OCC(=O)OC

InChI

InChI=1S/C22H21ClN2O5/c1-4-29-19-12-15(11-18(23)21(19)30-13-20(26)28-3)10-17-14(2)24-25(22(17)27)16-8-6-5-7-9-16/h5-12H,4,13H2,1-3H3/b17-10+

InChIKey

RKKFQJXGAQWHBZ-LICLKQGHSA-N

Chemical Structure

2D Structure

CAS: 431979-47-4

CID: 1317464

Formula: C22H21ClN2O5

MW: 428.9

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	428.9
XLogP3	4.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Exact Mass	428.1138995
Monoisotopic Mass	428.1138995
Topological Polar Surface Area	77.4 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	689
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

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