1-(5-Isoquinolinylsulfonyl)piperazine (HCID 3545)

Names & identifiers

Preferred name: 1-(5-Isoquinolinylsulfonyl)piperazine
IUPAC: 5-piperazin-1-ylsulfonylisoquinoline
English name: 1-(5-Isoquinolinesulfonyl)piperazine, dihydrochloride
Molecular formula: C13H15N3O2S
Molecular weight: 277.34

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 70.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 19
Formal charge: 0
Complexity: 401

Physicochemical properties

Melting point: 240 °C · >240°C (dec.)
Boiling point: 497.4 · 497.4±55.0 °C(Predicted)
Density: 1.332 · 1.332±0.06 g/cm3(Predicted)
storage temp.: 2 · Keep in dark place,Sealed in dry,2-8°C
solubility: DMSO, Methanol, Water
form: Off-white lyophilized solid.
pka: 7.66 · 7.66±0.10(Predicted)
color: 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 DataBase Reference: 84468 · 84468-24-6(CAS DataBase Reference)
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
RTECS: 862600 · TM0862600
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 5 items

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.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Safety data

wgk: 3
rtecs: TM0862600
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362