2,5-Dihydroxybenzoic acid - CAS 490-79-9
Catalog: |
BB026633 |
Product Name: |
2,5-Dihydroxybenzoic acid |
CAS: |
490-79-9 |
Synonyms: |
2,5-dihydroxybenzoic acid |
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 |
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