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1,4-Dihydroxy-2-naphthoic acid

CAT: 0013-GTR19233777-01Size: 1 ml x 10 mM (in DMSO)Dry Ice: NoHazardous: No
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CAT#:0013-GTR19233777-01Size:1 ml x 10 mM (in DMSO)
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Description
1,4-Dihydroxy-2-naphthoic acid is a bacterially produced metabolite that acts as an aryl hydrocarbon receptor (AhR) agonist. This small molecule exhibits anti-inflammatory properties and is utilized in research to study AhR signaling pathways in both cellular and animal models of inflammation and immune regulation.
CAS Number
31519-22-9
Field of Research
Immunology & Inflammation
Smiles
O=C (O) C=1C=C (O) C=2C=CC=CC2C1O
Molecular Formula
C11H8O4
Molecular Weight
204.18
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

1,4-Dihydroxy-2-naphthoic acid

1,4-dihydroxy-2-naphthoic acid is a naphthoic acid that is 2-naphthoic acid substituted by hydroxy groups at positions 1 and 4. It has a role as an Escherichia coli metabolite. It is a member of naphthalenediols, a naphthoic acid, a dihydroxy monocarboxylic acid and a naphthohydroquinone. It is functionally related to a 2-naphthoic acid. It is a conjugate acid of a 1,4-dihydroxy-2-naphthoate.

CAS Number31519-22-9
PubChem CID671
IUPAC Name1,4-dihydroxynaphthalene-2-carboxylic acid
Molecular FormulaC11H8O4
Molecular Weight204.18
XLogP2.5
Topological Polar Surface Area77.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count15
Formal Charge0
Complexity253
SMILES
C1=CC=C2C(=C1)C(=CC(=C2O)C(=O)O)O
InChI
InChI=1S/C11H8O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,12-13H,(H,14,15)
InChIKey
VOJUXHHACRXLTD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,4-Dihydroxy-2-naphthoic acid
CAS: 31519-22-9
CID: 671
Formula: C11H8O4
MW: 204.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight204.18
XLogP32.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass204.04225873
Monoisotopic Mass204.04225873
Topological Polar Surface Area77.8 Ų
Heavy Atom Count15
Formal Charge0
Complexity253
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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