3,5-Dihydroxybenzoic acid

Product Information

Molecular Formula:
C7H6O4
Molecular Weight:
154.12
Description
3,5-DHBA is a selective agonist of hydroxycarboxylic acid receptor 1 (HCA1/GPR81) (EC50 ~150 μM). It inhibits lipolysis in wild-type mouse adipocytes. 3,5-DHBA can be used as a biomarker of whole grain wheat and rye.
Synonyms
Benzoic acid, 3,5-dihydroxy-; α-Resorcylic acid; 5-Carboxyresorcinol; NSC 22948
IUPAC Name
3,5-dihydroxybenzoic acid
Canonical SMILES
C1=C(C=C(C=C1O)O)C(=O)O
InChI
InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)
InChI Key
UYEMGAFJOZZIFP-UHFFFAOYSA-N
Boiling Point
411.5±15.0°C at 760 mmHg
Melting Point
237-239°C (dec.)
Flash Point
200 ℃ (C.C)
Purity
≥95%
Density
1.559±0.06 g/cm3
Solubility
Soluble in DMSO (Slightly, Heated), Methanol (Slightly)
Appearance
Off-white to Light Beige Solid
Storage
Store at 2-8°C under inert atmosphere
LogP
0.79600
Vapor Pressure
0.0000021 [mmHg]

Safety Information

Hazards
H315 H319 H335
Precautionary Statement
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word
Warning

Computed Properties

XLogP3
0.9
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
1
Exact Mass
154.02660867 g/mol
Monoisotopic Mass
154.02660867 g/mol
Topological Polar Surface Area
77.8Ų
Heavy Atom Count
11
Formal Charge
0
Complexity
147
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

Patents

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Literatures

PMID Publication Date Title Journal
28594102 2017-09-01 The inhibition effects of some natural products on lactoperoxidase purified from bovine milk Journal of biochemical and molecular toxicology
22608674 2012-08-01 Pyrimidin-2(1H)-ones based inhibitors of Mycobacterium tuberculosis orotate phosphoribosyltransferase European journal of medicinal chemistry
22713774 2012-08-01 Reliability of fasting plasma alkylresorcinol metabolites concentrations measured 4 months apart European journal of clinical nutrition
22434674 2012-06-01 3,5-Dihydroxybenzoic acid, a specific agonist for hydroxycarboxylic acid 1, inhibits lipolysis in adipocytes The Journal of pharmacology and experimental therapeutics
22120111 2012-03-01 Radical-induced oxidation of trans-resveratrol Biochimie
22363838 2012-01-01 Present status and perspectives on the use of alkylresorcinols as biomarkers of wholegrain wheat and rye intake Journal of nutrition and metabolism
21481288 2011-10-01 Pharmacokinetics of alkylresorcinol metabolites in human urine The British journal of nutrition
21745700 2011-09-01 Click to a focused library of benzyl 6-triazolo(hydroxy)benzoic glucosides: novel construction of PTP1B inhibitors on a sugar scaffold European journal of medicinal chemistry
21534615 2011-06-06 Lanthanide-based coordination polymers assembled from derivatives of 3,5-dihydroxy benzoates: syntheses, crystal structures, and photophysical properties Inorganic chemistry
21513293 2011-05-27 Resorcylic acid lactones with cytotoxic and NF-κB inhibitory activities and their structure-activity relationships Journal of natural products
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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