1-(5-이소퀴놀린술포닐)피페라진,이염화물

1-(5-Isoquinolinylsulfonyl)piperazine

HCID 3545CAS 84468-24-6

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=S(=O)(c1cccc2cnccc12)N1CCNCC1
InChIKey: UPTYCYWTFGTCCG-UHFFFAOYSA-N
분자식: C13H15N3O2S
평균 분자량: 277.34 g/mol
단동위원소 질량: 277.0884979

이름 및 식별자

우선 이름: 1-(5-Isoquinolinylsulfonyl)piperazine
IUPAC: 5-piperazin-1-ylsulfonylisoquinoline
현지명: 1-(5-이소퀴놀린술포닐)피페라진,이염화물
영어명: 1-(5-Isoquinolinesulfonyl)piperazine, dihydrochloride
분자식: C13H15N3O2S
분자량: 277.34

이름 및 동의어

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

이름 더 보기

1-(5-이소퀴놀린술포닐)피페라진,이염화물IQSPPFD4HA-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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 0.6
극성 표면적: 70.7 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 2
무거운 원자 수: 19
형식 전하: 0
복잡도: 401

물리화학적 성질

녹는점: 240 °C · >240°C (dec.)
끓는 점: 497.4 · 497.4±55.0 °C(Predicted)
밀도: 1.332 · 1.332±0.06 g/cm3(Predicted)
저장 조건: 2 · Keep in dark place,Sealed in dry,2-8°C
용해도: DMSO, 메탄올, 물에 용해됨
물리적 상태: 회백색의 동결건조된 고체.
산도 계수 (pKa): 7.66 · 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,6-9H2;2*1H
InChIKey: ZKQAPKKKTQCVKG-UHFFFAOYSA-N
SMILES: [H]Cl.[H]Cl.O=S(C1=CC=CC2=C1C=CN=C2)(N3CCNCC3)=O

화학적 성질

Pale Yellow Crystalline Solid

안전 및 규제

GHS 분류

GHS Classification · 5건

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.