CAS 6804-07-5|2-({[(methoxycarbonyl)amino]imino}methyl)quinoxaline-1,4-diium-1,4-bis(olate)|3-[2-Quinoxalinylmethylene]carbazic acid methyl ester-N,N'-dioxide|2-({[(methoxycarbonyl)amino]imino}methy...

General Information

Structure

Molecular Formula

C₁₁H₁₀N₄O₄

Molecular Mass

262.2215

Exact Mass

262.07020482

Charge

InChI

InChI=1S/C11H10N4O4/c1-19-11(16)13-12-6-8-7-14(17)9-4-2-3-5-10(9)15(8)18/h2-7H,1H3,(H,13,16)

InChIKey

OVGGLBAWFMIPPY-UHFFFAOYSA-N

Canonic Smiles

COC(=O)N/N=C/c1c[n+]([O-])c2c([n+]1[O-])cccc2

Isomeric Smiles

COC(=O)N/N=C/c1[n+]([O-])c2c(cccc2)[n+]([O-])c1

Calculated Properties

JChem

Acid pKa

10.497009

H Acceptors

H Donor

LogD (pH = 5.5)

-0.4176946

LogD (pH = 7.4)

-0.4179813

Log P

-0.41767347

Molar Refractivity

67.5689

Polarizability

25.215378

Polar Surface Area

104.57

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

2-({[(methoxycarbonyl)amino]imino}methyl)quinoxaline-1,4-diium-1,4-bis(olate) 3-({[(methoxycarbonyl)amino]imino}methyl)quinoxaline-1,4-diium-1,4-bis(olate) carbadox 2-[(1E)-{[(methoxycarbonyl)amino]imino}methyl]quinoxaline-1,4-diium-1,4-bis(olate)

Synonyms

3-[2-Quinoxalinylmethylene]carbazic acid methyl ester-N,N'-dioxideCARBADOX3-(2-Quinoxalinylmethylene)carbazic acid methyl ester N,N′-dioxideCarbadox2-Formylquinoxaline-1,4-dioxide CarbomethoxyhydrazoneMecadox(2-Quinoxalinylmethylene)hydrazinecarboxylic Acid Methyl Ester N,N'-DioxideGetroxelGS 6244Fortigro

IUPAC name

2-({[(methoxycarbonyl)amino]imino}methyl)quinoxaline-1,4-diium-1,4-bis(olate) 3-({[(methoxycarbonyl)amino]imino}methyl)quinoxaline-1,4-diium-1,4-bis(olate) 3-[(1E)-{[(methoxycarbonyl)amino]imino}methyl]quinoxaline-1,4-diium-1,4-bis(olate) 2-[(1E)-{[(methoxycarbonyl)amino]imino}methyl]quinoxaline-1,4-diium-1,4-bis(olate)

Names and Identifiers

Registration numbers

CHEMBL

CAS Number

PubChem CID

Wikipedia Title

EC Number

Chemspider ID

PubChem SID

MDL Number

Registration numbers

Properties

Product Information

Certificate of Analysis

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Purity

97%

Suitability

suitable for 1694 per US EPA

Empirical Formula (Hill Notation)

C11H10N4O4

Free Base

Pharmacology Properties

Target

Others

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Purity: 97%

C6770

Application
Carbadox has been used to suppress aldosterone production, to study the spread of shiga toxin-producing Escherichia coli (STEC) strains 1, and to compare different antimicrobial activities 2.
Carbadox is used to suppress aldosterone production.

TRC

C175825

Antimicrobial.

Molecule Details

References

PubChem Literature

From Data Sources

• Hansen, L., et al.: Antimicrob. Agents Chemother., 48, 3332 (1967)

• Thrasher, et al.: J. Anim. Sci., 26, 911 (1967)

• Li, X., et al.: Drugs, 64, 159 (1967)

• Hansen, L., et al.: Microb. Drug Resist., 11, 378 (1967)

References

Bioactivity

PubChem BioAssay

Bioactivity

Names and Identifiers

IUPAC Traditional name

Synonyms

IUPAC name

2-({[(methoxycarbonyl)amino]imino}methyl)quinoxaline-1,4-diium-1,4-bis(olate) 3-({[(methoxycarbonyl)amino]imino}methyl)quinoxaline-1,4-diium-1,4-bis(olate) 3-[(1E)-{[(methoxycarbonyl)amino]imino}methyl]quinoxaline-1,4-diium-1,4-bis(olate) 2-[(1E)-{[(methoxycarbonyl)amino]imino}methyl]quinoxaline-1,4-diium-1,4-bis(olate)

Registration numbers

CHEMBL

CAS Number

PubChem CID

Wikipedia Title

EC Number

Chemspider ID