PLK4-IN-1

CAT: 0607-BA4418-10Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0607-BA4418-10Size:10 mg

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

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CAS Number

1247001-12-2

Form

A solid

Molecular Formula

C18H14IN3O2

Molecular Weight

431.23

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

Plk4-IN-1

CAS Number	1247001-12-2
PubChem CID	53475756
IUPAC Name	(2'S,3R)-2'-(3-iodo-2H-indazol-6-yl)-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
Molecular Formula	C18H14IN3O2
Molecular Weight	431.2
XLogP	2.8
Topological Polar Surface Area	67
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	24
Formal Charge	0
Complexity	546

SMILES

COC1=CC2=C(C=C1)NC(=O)[C@@]23C[C@H]3C4=CC5=NNC(=C5C=C4)I

InChI

InChI=1S/C18H14IN3O2/c1-24-10-3-5-14-12(7-10)18(17(23)20-14)8-13(18)9-2-4-11-15(6-9)21-22-16(11)19/h2-7,13H,8H2,1H3,(H,20,23)(H,21,22)/t13-,18-/m0/s1

InChIKey

ASLOEJIVGTXGIM-UGSOOPFHSA-N

Chemical Structure

2D Structure

CAS: 1247001-12-2

CID: 53475756

Formula: C18H14IN3O2

MW: 431.2

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	431.2
XLogP3	2.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	431.01307
Monoisotopic Mass	431.01307
Topological Polar Surface Area	67 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	546
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes