CLK1-IN-1

CAT: 0607-BA3789-1Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0607-BA3789-1Size:1 mg

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

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CAS Number

2123491-32-5

Form

A solid

Molecular Formula

C24H16FN5O

Molecular Weight

409.42

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

Clk1-IN-1

CAS Number	2123491-32-5
PubChem CID	129318964
IUPAC Name	5-[1-[(1S)-1-(4-fluorophenyl)ethyl]triazolo[4,5-c]quinolin-8-yl]-1,3-benzoxazole
Molecular Formula	C24H16FN5O
Molecular Weight	409.4
XLogP	4.9
Topological Polar Surface Area	69.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Heavy Atom Count	31
Formal Charge	0
Complexity	631

SMILES

C[C@@H](C1=CC=C(C=C1)F)N2C3=C4C=C(C=CC4=NC=C3N=N2)C5=CC6=C(C=C5)OC=N6

InChI

InChI=1S/C24H16FN5O/c1-14(15-2-6-18(25)7-3-15)30-24-19-10-16(4-8-20(19)26-12-22(24)28-29-30)17-5-9-23-21(11-17)27-13-31-23/h2-14H,1H3/t14-/m0/s1

InChIKey

BHKVSOQUPYXVRZ-AWEZNQCLSA-N

Chemical Structure

2D Structure

CAS: 2123491-32-5

CID: 129318964

Formula: C24H16FN5O

MW: 409.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	409.4
XLogP3	4.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	409.13388831
Monoisotopic Mass	409.13388831
Topological Polar Surface Area	69.6 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	631
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes