6-Methoxyisoquinoline

HCID 11040978CAS 52986-70-6

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Grundinformationen

Standard-SMILES: COc1ccc2cnccc2c1
InChIKey: XZNUJESLPUNSNO-UHFFFAOYSA-N
Summenformel: C10H9NO
Durchschnittliche Molmasse: 159,18 g/mol
Monoisotopische Masse: 159,06841391

Namen und Bezeichner

Bevorzugter Name: 6-Methoxyisoquinoline
IUPAC: 6-methoxyisoquinoline
Englischer Name: 6-Methoxyisoquinoline
Summenformel: C10H9NO
Molmasse: 159.18

Namen und Synonyme

6-methoxyisoquinoline52986-70-6DTXSID60452920RefChem:543715DTXCID00403739836-137-56-methoxy-isoquinoline6-Methoxy IsoquinolineMFCD04114861ISOQUINOLINE, 6-METHOXY-6-isoquinolinyl methyl etherSCHEMBL1204577

Weitere Namen anzeigen

6-methoxylisoquinoline6-Methoxyisoquinoline 90%6-Methoxy-2-azanaphthalene6-Methoxyisoquinoline, 98% (Custom work)6-Methoxyisoquinoline ISO 9001：2015 REACH

S-3536AKOS005255310AB19119FS-3055AMY18040SCHEMBL577971SCHEMBL8344902SCHEMBL27163536

Datenbank-Bezeichner

CAS: 52986-70-6
PubChem CID: 11040978
DTXSID: DTXSID60452920
EC Number: 836-137-5
Nikkaji: J708.180D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
Polarare Oberfläche (TPSA): 22,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 149

Experimentelle und physikochemische Eigenschaften

LogP2.22

Physikochemische Eigenschaften

Siedepunkt: 88 · 88-95C/0.8 Torr
Dichte: 1.13 · 1.130±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform, Dichloromethane
Aggregatzustand: Oil
pka: 6.11 · 6.11±0.10(Predicted)
Farbe: Pale Yellow
InChI: InChI=1S/C10H9NO/c1-12-10-3-2-9-7-11-5-4-8(9)6-10/h2-7H,1H3
InChIKey: XZNUJESLPUNSNO-UHFFFAOYSA-N
SMILES: C1C2=C(C=C(OC)C=C2)C=CN=1
CAS Datenbank: 52986 · 52986-70-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

hs_code: 2933499090
hazard_code: Xi
hazard_note: Irritant

Chemie und Industrie

Anwendungen

Verwenden6-Methoxy Isoquinoline (cas# 52986-70-6) is a compound useful in organic synthesis.

Darstellung · 1 Eintrag

synthetische6-Methoxyisoquinoline synthesis: Using benzaldehyde as the starting material, m-methoxybenzaldehyde is obtained through nitration, reduction, diazotization, hydrolysis and methylation, and 3-methoxybenzaldehyde is obtained through condensation with nitromethane Shiff base and reduction of aluminum hydride -p-Phenylethylamine. The Pictet-Spengler reaction of 3-methoxyl-p-phenylethylamine and 40% aqueous formaldehyde produces 6-methoxyl-1,2,3,4-tetrahydroisoquinoline, and then obtains the target compound in dehydrogenation 6-Methoxyisoquinoline.