tert-Butyl 6-hydroxy-3,4-dihydroisoquinoline-2(1H)-carboxylate

HCID 10060623

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Grundinformationen

CAS: 158984-83-9
Standard-SMILES: CC(C)(C)OC(=O)N1CCc2cc(O)ccc2C1
InChIKey: IVHHZZKGSYGTKZ-UHFFFAOYSA-N
Summenformel: C14H19NO3
Durchschnittliche Molmasse: 249,3 g/mol
Monoisotopische Masse: 249,13649347

Namen und Bezeichner

Bevorzugter Name: tert-Butyl 6-hydroxy-3,4-dihydroisoquinoline-2(1H)-carboxylate
IUPAC: tert-butyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
Englischer Name: tert-Butyl 6-hydroxy-3,4-dihydroisoquinoline-2(1H)-carboxylate
Summenformel: C14H19NO3
Molmasse: 249.31

Namen und Synonyme

158984-83-9TERT-BUTYL 6-HYDROXY-3,4-DIHYDROISOQUINOLINE-2(1H)-CARBOXYLATEDTXSID90434971RefChem:383703DTXCID90385797827-186-3N-Boc-6-hydroxy-3,4-dihydro-isoquinolinetert-butyl 6-hydroxy-1,2,3,4-tetrahydroisoquinoline-2-carboxylateTert-butyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylateMFCD08275034CHEMBL1766978tert-butyl6-hydroxy-3,4-dihydroisoquinoline-2(1H)-carboxylate

Weitere Namen anzeigen

RMA-132-Boc-1,2,3,4-tetrahydroisoquinolin-6-ol6-hydroxy-2-N-Boc-3,4-dihydroisoquinoline2-N-Boc-6-Hydroxy-3,4-dihydroisoquinoline5-hydroxy-3,4-dihydroisoquinoline-2(1H)-carboxylatetert-Butyl 6-hydroxy-3,4-dihydroisoquinoline-2(1H)-carboxylattert-Butyl 6-hydroxy-3,4-dihydro-2(1H)-isoquinolinecarboxylate

2(1H)-ISOQUINOLINECARBOXYLIC ACID, 3,4-DIHYDRO-6-HYDROXY-, 1,1-DIMETHYLETHYL ESTERN-tert-butoxycarbonyl-6-hydroxy-1,2,3,4-tetrahydroisoquinoline6-Hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl esterIVHHZZKGSYGTKZ-UHFFFAOYSA-NSCHEMBL450677SCHEMBL2095898SCHEMBL295908442-tert-Butoxycarbonyl-6-hydroxy-1,2,3,4-tetrahydroisoquinoline

Datenbank-Bezeichner

CAS: 158984-83-9
PubChem CID: 10060623
DTXSID: DTXSID90434971
ChEMBL: CHEMBL1766978
EC Number: 827-186-3
Nikkaji: J2.844.115K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
Polarare Oberfläche (TPSA): 49,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 18
Formalladung: 0
Komplexität: 311

Physikochemische Eigenschaften

Schmelzpunkt: 110 · 110-111.5 °C
Siedepunkt: 391.4 · 391.4±42.0 °C(Predicted)
Dichte: 1.17 · 1.170±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 9.79 · 9.79±0.20(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (50%): 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)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.