1-(5-이소퀴놀린술포닐)피페라진,이염화물

1-(5-이소퀴놀린술포닐)피페라진,이염화물 · 5-(Piperazin-1-ylsulfonyl)isoquinoline · C-1 · IQSP · PFD4 · HA-100 · HA-100 (C1) · HA-100 HYDROCHLORIDE

식별자 및 물리적 특성

CAS No.	84468-24-6
분자식	C13H15N3O2S
평균 분자량	277.34 g/mol
단동위원소 질량	277.0884979 g/mol
SMILES	O=S(=O)(c1cccc2cnccc12)N1CCNCC1
InChIKey	UPTYCYWTFGTCCG-UHFFFAOYSA-N
PubChem CID	3545
ChEMBL	CHEMBL75773
ChEBI	CHEBI:93271
EC No.	635-920-7
DTXSID	DTXSID60233438
현지명	1-(5-이소퀴놀린술포닐)피페라진,이염화물

XLogP	0.6
극성 표면적	70.7
수소 결합 공여자 수	1
수소 결합 수용자 수	5
회전 가능 결합 수	2
무거운 원자 수	19
형식 전하	0
복잡도	401
녹는점	>240°C (dec.)
끓는 점	497.4±55.0 °C(Predicted)
밀도	1.332±0.06 g/cm3(Predicted)
저장 조건	Keep in dark place,Sealed in dry,2-8°C
용해도	DMSO, 메탄올, 물에 용해됨
물리적 상태	회백색의 동결건조된 고체.
pKa(산도 계수)	7.66±0.10(Predicted)
색상	황백색에서 연한 노란색
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,6-9H22*1H
InChIKey	ZKQAPKKKTQCVKG-UHFFFAOYSA-N
SMILES	[H]Cl.[H]Cl.O=S(C1=CC=CC2=C1C=CN=C2)(N3CCNCC3)=O

Pale Yellow Crystalline Solid

GHS 분류	WarningH315 (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 exposureRespiratory 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 Classes and Categories	Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (100%)
수질 위해 등급(WGK)	3
RTECS 번호	TM0862600
위험 문구(R)	36/37/38
위험 표시	Xi
안전 문구(S)	26-36
위험 등급	Acute Tox. 4 Oral
저장 분류	11 - Combustible Solids

Exhibited potent inhibition toward protein kinase C and cyclic nucleotide dependent protein kinases