2,5-Dihydroxybenzoic acid - CAS 490-79-9

Name: 2,5-Dihydroxybenzoic acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	2,5-dihydroxybenzoic acid
Description:	2,5-Dihydroxybenzoic Acid is an active metabolite of salicylic acid degradation. Evidence indicates that gentisic acid has anti-inflammatory, antirheumatic and antioxidant properties. It is also a byproduct of both tyrosine and benzoate metabolisms.
Molecular Weight:	154.12
Molecular Formula:	C7H6O4
Canonical SMILES:	C1=CC(=C(C=C1O)C(=O)O)O
InChI:	InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
InChI Key:	WXTMDXOMEHJXQO-UHFFFAOYSA-N
Boiling Point:	406.9 °C at 760 mmHg
Melting Point:	204-207 °C
Purity:	> 98 %
Density:	1.559 g/cm³
Appearance:	Powder
MDL:	MFCD00002460
LogP:	0.79600
Quality Standard:	USP, EP
Vapor Pressure:	0.0000021 [mmHg]

GHS Hazard Statement:	H302 (96%): Harmful if swallowed [Warning Acute toxicity, oral]; H315 (98%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (98%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (98%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
29885857	20180801	From epidemiology to treatment: Aspirin's prevention of brain and breast-cancer and cardioprotection may associate with its metabolite gentisic acid	Chemico-biological interactions
23571415	20130601	Structure-based identification of OATP1B1/3 inhibitors	Molecular pharmacology
22868116	20121115	Beer fingerprinting by Matrix-Assisted Laser Desorption-Ionisation-Time of Flight Mass Spectrometry	Food chemistry
22976212	20121030	An optimized matrix-assisted laser desorption/ionization sample preparation using a liquid matrix, 3-aminoquinoline/α-cyano-4-hydroxycinnamic acid, for phosphopeptides	Rapid communications in mass spectrometry : RCM
22930005	20121021	Structural, spectroscopic, and electrochemical properties of nonheme Fe(II)-hydroquinonate complexes: synthetic models of hydroquinone dioxygenases	Dalton transactions (Cambridge, England : 2003)

Complexity:	157
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	154.02660867
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	154.02660867
Rotatable Bond Count:	1
Topological Polar Surface Area:	77.8
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.6