Diflapolin

CAT: 0607-BA5975-10Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0607-BA5975-10Size:10 mg

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

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CAS Number

724453-98-9

Form

A solid

Molecular Formula

C22H17Cl2N3O2S

Molecular Weight

458.36

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

Diflapolin

CAS Number	724453-98-9
PubChem CID	4560409
IUPAC Name	1-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-3-(3,4-dichlorophenyl)urea
Molecular Formula	C22H17Cl2N3O2S
Molecular Weight	458.4
XLogP	6.1
Topological Polar Surface Area	91.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Heavy Atom Count	30
Formal Charge	0
Complexity	587

SMILES

CC1=C(C=CC(=C1)OCC2=NC3=CC=CC=C3S2)NC(=O)NC4=CC(=C(C=C4)Cl)Cl

InChI

InChI=1S/C22H17Cl2N3O2S/c1-13-10-15(29-12-21-26-19-4-2-3-5-20(19)30-21)7-9-18(13)27-22(28)25-14-6-8-16(23)17(24)11-14/h2-11H,12H2,1H3,(H2,25,27,28)

InChIKey

FGXLEECGXSDIMM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 724453-98-9

CID: 4560409

Formula: C22H17Cl2N3O2S

MW: 458.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	458.4
XLogP3	6.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	457.0418534
Monoisotopic Mass	457.0418534
Topological Polar Surface Area	91.5 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	587
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	1
Compound Is Canonicalized	Yes

Catalog	Name
MBS5765002	Diflapolin