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2,5-Dihydroxybenzoic acid

CAT: 0127-OR9586-01Size: 25 gDry Ice: NoHazardous: No
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CAS Number
490-79-9
Synonyms
Gentisic acid, 2-Carboxyhydroquinone, 2-Carboxybenzene-1,4-diol
MDL Number
MFCD00002460
Purity
98%
Smiles
OC(=O)c1cc(O)ccc1O

Chemical Information

2,5-Dihydroxybenzoic acid

2,5-dihydroxybenzoic acid is a dihydroxybenzoic acid having the two hydroxy groups at the 2- and 5-positions. It has a role as a MALDI matrix material, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor, a mouse metabolite, a fungal metabolite and a human metabolite. It is functionally related to a benzoic acid. It is a conjugate acid of a 2,5-dihydroxybenzoate.

CAS Number490-79-9
PubChem CID3469
IUPAC Name2,5-dihydroxybenzoic acid
Molecular FormulaC7H6O4
Molecular Weight154.12
XLogP1.6
Topological Polar Surface Area77.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count11
Formal Charge0
Complexity157
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)
InChIKey
WXTMDXOMEHJXQO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,5-Dihydroxybenzoic acid
CAS: 490-79-9
CID: 3469
Formula: C7H6O4
MW: 154.12
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight154.12
XLogP31.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass154.02660867
Monoisotopic Mass154.02660867
Topological Polar Surface Area77.8 Ų
Heavy Atom Count11
Formal Charge0
Complexity157
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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