3-Methoxycatechin

3-Methoxycatechol

HCID 13622CAS 934-00-9

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Grundinformationen

Standard-SMILES: COc1cccc(O)c1O
InChIKey: LPYUENQFPVNPHY-UHFFFAOYSA-N
Summenformel: C7H8O3
Durchschnittliche Molmasse: 140,14 g/mol
Monoisotopische Masse: 140,04734412

Überblick

3-methoxycatechol is a member of the class of catechols that is catechol in which a hydrogen that is ortho to one of the hydroxy groups has been replaced by a methoxy group. It displays agonistic activity against G protein-coupled receptor 35 (GPR35). It has a role as a G-protein-coupled receptor agonist. It is a member of catechols and an aromatic ether. It is functionally related to a pyrogallol.

Namen und Bezeichner

Bevorzugter Name: 3-Methoxycatechol
IUPAC: 3-methoxybenzene-1,2-diol
Lokaler Name: 3-Methoxycatechin
Englischer Name: 3-METHOXYCATECHOL
Summenformel: C7H8O3
Molmasse: 140.14

Namen und Synonyme

3-METHOXYCATECHOL3-methoxybenzene-1,2-diol934-00-93-Methoxypyrocatechol2,3-Dihydroxyanisole1,2-Dihydroxy-3-methoxybenzene6-MethoxycatecholPyrogallol 1-methyl ether1,2-Benzenediol, 3-methoxy-Pyrocatechol, 3-methoxy-Pyrogallol 1-monomethyl ether1-O-Methylpyrogallol

Weitere Namen anzeigen

3-methocycatecholNSC 66525AKOS 233-073-Methoxycatechol>3-Methoxycatechol,99%

DTXSID4020826DTXCID00826IC13U5393CNSC-66525CHEBI:141700RefChem:503246213-276-43-Methoxy-1,2-benzenediol

Datenbank-Bezeichner

CAS: 934-00-9
PubChem CID: 13622
DTXSID: DTXSID4020826
ChEMBL: CHEMBL1518159
ChEBI: CHEBI:141700
UNII: IC13U5393C
EC Number: 213-276-4
Nikkaji: J107.379F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,8
Polarare Oberfläche (TPSA): 49,7 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 105

Experimentelle und physikochemische Eigenschaften

Ionization Efficiency · 6 Einträge

Positive

0.79

2.7

Agilent XCT

Electrospray ionization

formic acid (5.3nM)

Collision Cross Section · 2 Einträge

124.48 Å² [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

124.7 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Physikochemische Eigenschaften

Schmelzpunkt: 38 · 38-43 °C (lit.)
Siedepunkt: 146 · 146-147 °C/15 mmHg (lit.)
Dichte: 1.27 · 1.270
Brechungsindex: 1.4638 · 1.4638 (estimate)
Flammpunkt: 230 °F · >230 °F
storage temp.: 30 °C · Store below +30°C.
Löslichkeit: Chloroform (Sparingly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 9.42 · 9.42±0.10(Predicted)
Farbe: White to Off-White
BRN: 1909165 · 1909165
InChI: InChI=1S/C7H8O3/c1-10-6-4-2-3-5(8)7(6)9/h2-4,8-9H,1H3
InChIKey: LPYUENQFPVNPHY-UHFFFAOYSA-N
SMILES: C1(O)=CC=CC(OC)=C1O
LogP: 0.937 · 0.937 (est)
CAS Datenbank: 934 · 934-00-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.