7-Hydroxy-6-methoxycumarin

Scopoletin

HCID 5280460CAS 92-61-5
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Grundinformationen

Standard-SMILES
COc1cc2ccc(=O)oc2cc1O
InChIKey
RODXRVNMMDRFIK-UHFFFAOYSA-N
Summenformel
C10H8O4
Durchschnittliche Molmasse
192,17 g/mol
Monoisotopische Masse
192,04225874

Überblick

Scopoletin is a hydroxycoumarin that is umbelliferone bearing a methoxy substituent at position 6. It has a role as a plant growth regulator and a plant metabolite. It is functionally related to an umbelliferone.

Namen und Bezeichner

Bevorzugter Name
Scopoletin
IUPAC
7-hydroxy-6-methoxychromen-2-one
Lokaler Name
7-Hydroxy-6-methoxycumarin
Englischer Name
Scopoletin
Summenformel
C10H8O4
Molmasse
192.17

Namen und Synonyme

scopoletin92-61-5Gelseminic acid7-Hydroxy-6-methoxy-2H-chromen-2-oneScopoletol6-MethylesculetinMurrayetinScopoletineChrysatropic acidEscopoletin7-Hydroxy-6-methoxycoumarin6-O-Methylesculetin
Weitere Namen anzeigen
6-METHOXYCOUMARINBaogongteng B
7-Hydroxy-6-methoxy-2H-1-benzopyran-2-one6-Methoxy-7-hydroxycoumarin2H-1-Benzopyran-2-one, 7-hydroxy-6-methoxy-6-Methoxyumbelliferonebeta-MethylesculetinEsculetin 6-methyl ether7-hydroxy-6-methoxychromen-2-oneEsculetin-6-methyl ether

Datenbank-Bezeichner

CAS
92-61-5
PubChem CID
5280460
DTXSID
DTXSID0075368
ChEMBL
CHEMBL71851
ChEBI
CHEBI:17488
UNII
KLF1HS0SXJ
EC Number
202-171-9
Nikkaji
J4.658B

Eigenschaften

Berechnete Struktureigenschaften

XLogP
1,5
Polarare Oberfläche (TPSA)
55,8 Ų
H-Brücken-Donoren
1
H-Brücken-Akzeptoren
4
Frei drehbare Bindungen
1
Schwere Atome
14

Experimentelle und physikochemische Eigenschaften

Chemical ClassesBiological Agents -> Plant Toxins
Melting Point204 °C
Physical Description · 2 Einträge

Solid; [Merck Index] Tan powder; [Acros Organics MSDS]

Solid

Collision Cross Section · 2 Einträge

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

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

Physikochemische Eigenschaften

Schmelzpunkt
203 · 203-205 °C (lit.)
Siedepunkt
288.14 °C · 288.14°C (rough estimate)
Dichte
1.2932 · 1.2932 (rough estimate)
Brechungsindex
1.543 · 1.5430 (estimate)
storage temp.
2 · 2-8°C
Löslichkeit
Chloroform (Sightly, Heated), Ethyl Acetate (Slightly, Heated), Methanol (Slightly, Heated)

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 72 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazards SummaryAn irritant; [Acros Organics MSDS] See Coumarin.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk
2
hs_code
29322090
RTECS-Nr.
GN6930000
risk_code
36/37/38
hazard_code
Xi
safety_code
26-36-37/39

Chemie und Industrie

Pharmakologische Informationen

Metabolism/MetabolitesScopoletin has known human metabolites that include Scopoletin hydroxy-glucuronide.
Cellular LocationsCytoplasm

Verwendung und Herstellung

UsesPlant growth factor derived from the root of Scopolia carniolica or Scopolia japonica. [ChemIDplus]

Vor- und nachgelagerte Produkte

Nachgelagerte Produkte

Anbieter50 Anbieter

国药集团化学试剂有限公司86-21-63210123 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
成都普瑞法科技开发有限公司+86-028-82633397 18982077548 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

Ergänzende Hinweise

DefinitionChEBI: A hydroxycoumarin that is umbelliferone bearing a methoxy substituent at position 6.

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