1-(5-Isoquinolinylsulfonyl)piperazine

HCID 3545CAS 84468-24-6

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Grundinformationen

Standard-SMILES: O=S(=O)(c1cccc2cnccc12)N1CCNCC1
InChIKey: UPTYCYWTFGTCCG-UHFFFAOYSA-N
Summenformel: C13H15N3O2S
Durchschnittliche Molmasse: 277,34 g/mol
Monoisotopische Masse: 277,0884979

Namen und Bezeichner

Bevorzugter Name: 1-(5-Isoquinolinylsulfonyl)piperazine
IUPAC: 5-piperazin-1-ylsulfonylisoquinoline
Englischer Name: 1-(5-Isoquinolinesulfonyl)piperazine, dihydrochloride
Summenformel: C13H15N3O2S
Molmasse: 277.34

Namen und Synonyme

84468-24-61-(5-Isoquinolinesulfonyl)piperazineC-I-QP1-(5-Isoquinolinylsulfonyl)piperazineDTXSID60233438RefChem:426509DTXCID601559295-(piperazin-1-ylsulfonyl)isoquinolineha-1005-piperazin-1-ylsulfonylisoquinoline5-(piperazine-1-sulfonyl)isoquinolineC-1

Weitere Namen anzeigen

IQSPPFD4HA-100 (C1)HA-100 HYDROCHLORIDEHA-100, 10 mM in DMSOHA-100 DIHYDROCHLORIDE

Isoquinoline,5-(1-piperazinylsulfonyl)-MFCD00209852CHEMBL75773Fasudil Impurity 4HA 100 (pharmaceutical)84468-24-6(free base)Tocris-05431-(5-Isoquinolinesulfonyl)piperazine, dihydrochloride

Datenbank-Bezeichner

CAS: 84468-24-6
PubChem CID: 3545
DTXSID: DTXSID60233438
ChEMBL: CHEMBL75773
ChEBI: CHEBI:93271
EC Number: 635-920-7
Nikkaji: J285.100H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,6
Polarare Oberfläche (TPSA): 70,7 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 2
Schwere Atome: 19
Formalladung: 0
Komplexität: 401

Physikochemische Eigenschaften

Schmelzpunkt: 240 °C · >240°C (dec.)
Siedepunkt: 497.4 · 497.4±55.0 °C(Predicted)
Dichte: 1.332 · 1.332±0.06 g/cm3(Predicted)
storage temp.: 2 · Keep in dark place,Sealed in dry,2-8°C
Löslichkeit: DMSO, Methanol, Water
Aggregatzustand: Off-white lyophilized solid.
pka: 7.66 · 7.66±0.10(Predicted)
Farbe: Off-White to Pale Yellow
InChI: 1S/C13H15N3O2S.2ClH/c17-19(18,16-8-6-14-7-9-16)13-3-1-2-11-10-15-5-4-12(11)13;;/h1-5,10,14H,6-9H2;2*1H
InChIKey: ZKQAPKKKTQCVKG-UHFFFAOYSA-N
SMILES: [H]Cl.[H]Cl.O=S(C1=CC=CC2=C1C=CN=C2)(N3CCNCC3)=O
CAS Datenbank: 84468 · 84468-24-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.