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CAS 147403-65-4

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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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Also known as: 147403-65-4, Schembl16367902, Amy4361, Dtxsid10570360, Mfcd21496678, Akos016004226

Molecular Formula

C₂₅H₂₄N₄O₄

Molecular Weight

444.5 g/mol

InChI Key

OQJREYQHKLULTR-UHFFFAOYSA-N

1 2D Structure

CAS 147403-65-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 2-ethoxy-3-[[4-[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl]benzimidazole-4-carboxylate

2.1.2 InChI

InChI=1S/C25H24N4O4/c1-3-33-25-27-21-10-6-9-20(24(30)32-2)22(21)29(25)15-16-11-13-17(14-12-16)18-7-4-5-8-19(18)23(26)28-31/h4-14,31H,3,15H2,1-2H3,(H2,26,28)

2.1.3 InChI Key

OQJREYQHKLULTR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=NO)N)C(=O)OC

2.1.5 Isomeric SMILES

CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4/C(=N/O)/N)C(=O)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 147403-65-4

2. Schembl16367902

3. Amy4361

4. Dtxsid10570360

5. Mfcd21496678

6. Akos016004226

7. Ds-3760

8. 1h-benzimidazole-7-carboxylic Acid, 2-ethoxy-1-[[2'-[(hydroxyamino)iminomethyl][1,1'-biphenyl]-4-yl]methyl]-, Methyl Ester

9. Ac-25906

10. (z)-methyl 2-ethoxy-3-((2-(n-hydroxycarbamimidoyl)biphenyl-4-yl)methyl)-3h-benzo[d] Imidazole-4-carboxylate

11. Methyl 2-ethoxy-1-{[2'-(n'-hydroxycarbamimidoyl)[1,1'-biphenyl]-4-yl]methyl}-1h-benzimidazole-7-carboxylate

12. Methyl 2-ethoxy-3-[[4-[2-[(z)-n\'-hydroxycarbamimidoyl]phenyl]phenyl]methyl]benzimidazole-4-carboxylate

2.3 Create Date

2007-02-09

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₂₄N₄O₄
Molecular Weight	444.5 g/mol
XLogP3	4.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Exact Mass	444.17975526 g/mol
Monoisotopic Mass	444.17975526 g/mol
Topological Polar Surface Area	112 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	681
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1