APTO-253

CAT: 0127-BUP02400-04Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP02400-04Size:50 mg

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

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CAS Number

916151-99-0

Synonyms

LOR-253, LT-253

Purity

=98%

Smiles

Cc1[nH]c2ccc(F)cc2c1-c1nc2c([nH]1)c1cccnc1c1ncccc21

Chemical Information

Apto-253

an inducer of KLF4 transcription factor

CAS Number	916151-99-0
PubChem CID	11960271
IUPAC Name	2-(5-fluoro-2-methyl-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline
Molecular Formula	C22H14FN5
Molecular Weight	367.4
XLogP	4.3
Topological Polar Surface Area	70.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Heavy Atom Count	28
Formal Charge	0
Complexity	589

SMILES

CC1=C(C2=C(N1)C=CC(=C2)F)C3=NC4=C5C=CC=NC5=C6C(=C4N3)C=CC=N6

InChI

InChI=1S/C22H14FN5/c1-11-17(15-10-12(23)6-7-16(15)26-11)22-27-20-13-4-2-8-24-18(13)19-14(21(20)28-22)5-3-9-25-19/h2-10,26H,1H3,(H,27,28)

InChIKey

NIRXBXIPHUTNNI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 916151-99-0

CID: 11960271

Formula: C22H14FN5

MW: 367.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	367.4
XLogP3	4.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	367.12332363
Monoisotopic Mass	367.12332363
Topological Polar Surface Area	70.3 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	589
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