TJ08

CAT: 0127-BUP08184-03Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP08184-03Size:25 mg

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

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CAS Number

2924274-19-9

Purity

=98%

Smiles

O=C(C1=CC=C2C(N=C(N2CC3=CC=CC=C3)C4=CC([N+]([O-])=O)=C(F)C=C4)=C1)OC

Chemical Information

Methyl 1-benzyl-2-(4-fluoro-3-nitrophenyl)benzimidazole-5-carboxylate

CAS Number	2924274-19-9
PubChem CID	166642392
IUPAC Name	methyl 1-benzyl-2-(4-fluoro-3-nitrophenyl)benzimidazole-5-carboxylate
Molecular Formula	C22H16FN3O4
Molecular Weight	405.4
XLogP	4.5
Topological Polar Surface Area	89.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Heavy Atom Count	30
Formal Charge	0
Complexity	624

SMILES

COC(=O)C1=CC2=C(C=C1)N(C(=N2)C3=CC(=C(C=C3)F)[N+](=O)[O-])CC4=CC=CC=C4

InChI

InChI=1S/C22H16FN3O4/c1-30-22(27)16-8-10-19-18(11-16)24-21(25(19)13-14-5-3-2-4-6-14)15-7-9-17(23)20(12-15)26(28)29/h2-12H,13H2,1H3

InChIKey

JUSUUJMVLLBFGH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2924274-19-9

CID: 166642392

Formula: C22H16FN3O4

MW: 405.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	405.4
XLogP3	4.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	405.11248416
Monoisotopic Mass	405.11248416
Topological Polar Surface Area	89.9 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	624
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
T73577-01	TJ08