3,4-Dihydroisochinolin

3,4-Dihydroisoquinoline

HCID 76705CAS 3230-65-7

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Grundinformationen

Standard-SMILES: C1=NCCc2ccccc21
InChIKey: NKSZCPBUWGZONP-UHFFFAOYSA-N
Summenformel: C9H9N
Durchschnittliche Molmasse: 131,17 g/mol
Monoisotopische Masse: 131,07349929

Überblick

structure in first source

Namen und Bezeichner

Bevorzugter Name: 3,4-Dihydroisoquinoline
IUPAC: 3,4-dihydroisoquinoline
Lokaler Name: 3,4-Dihydroisochinolin
Englischer Name: 3,4-Dihydroisoquinoline
Summenformel: C9H9N
Molmasse: 131.17

Namen und Synonyme

3,4-Dihydroisoquinoline3230-65-72K2ZCG3PSZG 1616NSC-3007DTXSID20186037G-1616RefChem:91123DTXCID30108528221-769-0Isoquinoline, 3,4-dihydro-3,4-dihydro-isoquinoline

Weitere Namen anzeigen

AKOS 213-2523,4-DihydroisoquinoL4-DIHYDROISOQUINOLINE3,4-Dihydroisoquinoline ,97%3,4-Dihydroisoquinoline >=97.5% (GC)3,4-DIHYDROISOQUINOLINE ISO 9001：2015 REACH

MFCD00033714Isoquinoline,4-dihydro-EINECS 221-769-0UNII-2K2ZCG3PSZSCHEMBL56690NSC3007NSC 3007AKOS015840990

Datenbank-Bezeichner

CAS: 3230-65-7
PubChem CID: 76705
DTXSID: DTXSID20186037
UNII: 2K2ZCG3PSZ
EC Number: 221-769-0
Nikkaji: J262.336F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,3
Polarare Oberfläche (TPSA): 12,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 10
Formalladung: 0
Komplexität: 140

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesChemical shift

Physikochemische Eigenschaften

Schmelzpunkt: 251 · 251-254℃
Siedepunkt: 241.8 · 241.8±20.0℃ (760 Torr)
Dichte: 1.05 · 1.05±0.1 g/cm3 (20 ºC 760 Torr)
Brechungsindex: 1.6041 · 1.6041 (589.3 nm 30℃)
Flammpunkt: 91.6 · 91.6±22.6℃
storage temp.: 2 · 2-8°C
Aggregatzustand: solid
pka: 5.8 · 5.80±0.20(Predicted)
InChI: InChI=1S/C9H9N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,7H,5-6H2
InChIKey: NKSZCPBUWGZONP-UHFFFAOYSA-N
SMILES: C1C2=C(C=CC=C2)CCN=1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P262, P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P316, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (97.6%)

Sicherheitsdaten

wgk: 3
ridadr: UN 2811 6.1 / PGII
risk_code: 22-24-36/38
hazard_code: T
safety_code: 26-36/37-45
Speicherklasse: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
Hazard Classifications: Acute Tox. 2 DermalAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2

Chemie und Industrie

Anwendungen

Verwenden3,4-Dihydroisoquinoline is derived from 1,2,3,4-Tetrahydroisoquinoline (T293820), which is used as a reagent in the preparation of 4-(1,2,4-oxadiazol-5-yl)piperidine-1-carboxamides as antiproliferative tubulin inhibitors.