Grundinformationen
- Standard-SMILES
COc1ccc(O)c(C(=O)O)c1- InChIKey
IZZIWIAOVZOBLF-UHFFFAOYSA-N- Summenformel
- C8H8O4
- Durchschnittliche Molmasse
- 168,15 g/mol
- Monoisotopische Masse
- 168,04225874
Überblick
5-methoxysalicylic acid is a methoxysalicylic acid that is salicylic acid which is carrying a methoxy group at position 5. It has a role as a bacterial metabolite and a human urinary metabolite.
Namen und Bezeichner
- Bevorzugter Name
- 5-Methoxysalicylic Acid
- IUPAC
- 2-hydroxy-5-methoxybenzoic acid
- Lokaler Name
- 5-Methoxysalicylsure
- Englischer Name
- 5-Methoxysalicylic acid
- Summenformel
- C8H8O4
- Molmasse
- 168.15
Namen und Synonyme
5-Methoxysalicylic acid2-Hydroxy-5-methoxybenzoic acid2612-02-4Benzoic acid, 2-hydroxy-5-methoxy-5-Methoxy-2-hydroxybenzoic acidNSC-25794EQ4PA4ASHDTXSID0062551CHEBI:89830RefChem:103076Bee Venom Wart Remover CreamDTXCID5037448
Weitere Namen anzeigen
RARECHEM AL BO 0993LABOTEST-BB LT008479796-HYDROXY-3-ANISIC ACID2-hydroxy-m-anisic acid5-MethoxysalicylicAcid>
220-037-86-hydroxy-m-anisic acidMFCD00002459Acid5-methoxysalicylic5-MeOSA5-o-METHYL GENTISIC ACIDm-Anisic acid, 6-hydroxy-2-hydroxy-5-methoxy-benzoic acid
Datenbank-Bezeichner
- CAS
2612-02-4- PubChem CID
- 75787
- DTXSID
DTXSID0062551- ChEMBL
CHEMBL452949- ChEBI
CHEBI:89830- UNII
- 4EQ4PA4ASH
- EC Number
- 220-037-8
- Nikkaji
- J26.970K
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,5
- Polarare Oberfläche (TPSA)
- 66,8 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 12
- Formalladung
- 0
- Komplexität
- 168
Experimentelle und physikochemische Eigenschaften
Solubility9 mg/mL
Melting Point142 - 146 °C
Physical DescriptionSolid
Physikochemische Eigenschaften
- Schmelzpunkt
- 141 · 141-143 °C(lit.)
- Siedepunkt
- 217.07 °C · 217.07°C (rough estimate)
- Dichte
- 1.1816 · 1.1816 (rough estimate)
- Brechungsindex
- 1.4611 · 1.4611 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- DMSO (Slightly), Methanol (Slightly)
- Aggregatzustand
- Fine Crystalline Powder
- pka
- 3.01 · 3.01±0.10(Predicted)
- Farbe
- Beige
- Wasserlöslichkeit
- 1.7 g/L · 1.7 g/L (10 ºC)
- BRN
- 2209647 · 2209647
- InChI
- 1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)
- InChIKey
- IZZIWIAOVZOBLF-UHFFFAOYSA-N
- SMILES
- COc1ccc(O)c(c1)C(O)=O
- LogP
- 2.1 · 2.100 (est)
- CAS Datenbank
- 2612 · 2612-02-4(CAS DataBase Reference)
- EPA chemische Informationen
- 2 · Benzoic acid, 2-hydroxy-5-methoxy- (2612-02-4)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory InformationBenzoic acid, 2-hydroxy-5-methoxy-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29189900
- risk_code
- 36/37/38-20/21/22
- hazard_code
- Xi,Xn
- safety_code
- 26-36
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Pharmakologische Informationen
Tissue LocationsErythrocyte
Cellular LocationsCytoplasm
Verwendung und Herstellung
UsesSynthetic Polymer MALDI Matrix Compounds
General Manufacturing InformationBenzoic acid, 2-hydroxy-5-methoxy-: INACTIVE
Anwendungen
Beschreibung5-Methoxysalicylic acid is a chemical compound belongs to the class of organic compounds known as m-methoxybenzoic acids and derivatives. It is a component of castoreum, the exudate from the castor sacs of the mature beaver.A mixture of 5-methoxysalicylic acid and spermine can be used as a matrix for oligonucleotides analysis in MALDI mass spectrometry.It is an isomer of vanillic acid.2-Hydroxy-5-methoxybenzoic acid is matrix additive which enhances the electrical conductivity of the matrix crystal during matrix-assisted laser desorption/ionization mass spectrometry (MALDI-MS).
Verwenden5-Methoxysalicylic acid was used to evaluate MALDI matrix/solvent combinations for intact spore mass spectrometry of Fusarium species.
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Ergänzende Hinweise
DefinitionChEBI:5-methoxysalicylic acid is a methoxysalicylic acid that is salicylic acid which is carrying a methoxy group at position 5. It has a role as a bacterial metabolite and a human urinary metabolite.
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