KL1333

CAT: 0127-BUP09436-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP09436-01Size:1 mg

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

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CAS Number

1800405-30-4

Synonyms

NQO1 activator 1

Purity

=98%

Smiles

CC(C)c1nc-2c([nH]1)C(=O)C(=O)c1ccccc-21

Chemical Information

Kl-1333

CAS Number	1800405-30-4
PubChem CID	91820639
IUPAC Name	2-propan-2-yl-3H-benzo[e]benzimidazole-4,5-dione
Molecular Formula	C14H12N2O2
Molecular Weight	240.26
XLogP	2.3
Topological Polar Surface Area	62.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	18
Formal Charge	0
Complexity	380

SMILES

CC(C)C1=NC2=C(N1)C(=O)C(=O)C3=CC=CC=C32

InChI

InChI=1S/C14H12N2O2/c1-7(2)14-15-10-8-5-3-4-6-9(8)12(17)13(18)11(10)16-14/h3-7H,1-2H3,(H,15,16)

InChIKey

AJFWITSBVLLDCC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1800405-30-4

CID: 91820639

Formula: C14H12N2O2

MW: 240.26

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	240.26
XLogP3	2.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	240.089877630
Monoisotopic Mass	240.089877630
Topological Polar Surface Area	62.8 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	380
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