4-Nitrocatechol

CAT: 0804-HY-W066890-04Size: 10 gDry Ice: NoHazardous: No

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Description

4-Nitrocatechol is a potent lipoxygenase inhibitor[1].

CAS Number

3316-09-4

UNSPSC

12352005

Hazard Statement

H302, H315, H319, H335

Target

Endogenous Metabolite; Lipoxygenase

Type

Natural Products

Related Pathways

Metabolic Enzyme/Protease

Applications

Metabolism-sugar/lipid metabolism

Field of Research

Others

Assay Protocol

https://www.medchemexpress.com/4-nitrocatechol.html

Purity

99.73

Solubility

DMSO : 100 mg/mL (ultrasonic)

Smiles

OC1=CC=C([N+]([O-])=O)C=C1O

Molecular Formula

C6H5NO4

Molecular Weight

155.11

Precautions

H302, H315, H319, H335

References & Citations

[1]Ewa Skrzypczak-Jankun, et al. Soybean lipoxygenase-3 in complex with 4-nitrocatechol. Acta Crystallogr D Biol Crystallogr. 2004 Mar;60 (Pt 3) :613-5.

Shipping Conditions

Room Temperature

Storage Conditions

-20°C, 3 years; 4°C, 2 years (Powder)

Scientific Category

Natural Products

Clinical Information

No Development Reported

Isoform

Human Endogenous Metabolite; Microbial Metabolite

Chemical Information

4-Nitrocatechol

4-nitrocatechol is a member of the class of catechols that is benzene-1,2-diol substituted by a nitro group at position 4.It is the by-product of the hydroxylation of p-nitrophenol. It has a role as a lipoxygenase inhibitor and a human xenobiotic metabolite. It is a member of catechols and a C-nitro compound. It is a conjugate acid of a 2-hydroxy-4-nitrophenolate.

CAS Number	3316-09-4
PubChem CID	3505109
IUPAC Name	4-nitrobenzene-1,2-diol
Molecular Formula	C6H5NO4
Molecular Weight	155.11
XLogP	1.7
Topological Polar Surface Area	86.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Heavy Atom Count	11
Formal Charge	0
Complexity	155

SMILES

C1=CC(=C(C=C1[N+](=O)[O-])O)O

InChI

InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H

InChIKey

XJNPNXSISMKQEX-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 3316-09-4

CID: 3505109

Formula: C6H5NO4

MW: 155.11

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	155.11
XLogP3	1.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	155.02185764
Monoisotopic Mass	155.02185764
Topological Polar Surface Area	86.3 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	155
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

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Alternative Products

Catalog	Name
TRC-N491495-1G	4-Nitrocatechol
N07880-01	4-Nitrocatechol 97%
282637-01	4-Methyl-5-nitrocatechol
01860 00005	4-Nitrocatechol 97% AR
MBS6034236-01	4-Methyl-5-nitrocatechol (MNC)
sc-238927A	4-Nitrocatechol sulfate dipotassium salt

4-Nitrocatechol

Chemical Information

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