7-클로로-4-피페라지노퀴놀린

7-Chloro-4-(piperazin-1-yl)quinoline

HCID 738389CAS 837-52-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Clc1ccc2c(N3CCNCC3)ccnc2c1
InChIKey: DNXNPMDUDGUXOB-UHFFFAOYSA-N
분자식: C13H14ClN3
평균 분자량: 247.72 g/mol
단동위원소 질량: 247.0876252

이름 및 식별자

우선 이름: 7-Chloro-4-(piperazin-1-yl)quinoline
IUPAC: 7-chloro-4-piperazin-1-ylquinoline
현지명: 7-클로로-4-피페라지노퀴놀린
영어명: 7-Chloro-4-piperazinoquinoline
분자식: C13H14ClN3
분자량: 247.72

이름 및 동의어

7-chloro-4-(piperazin-1-yl)quinoline837-52-5Quinoline, 7-chloro-4-(1-piperazinyl)-Chloroquinolinylpiperazine9JZN0X101DUNII-9JZN0X101DDTXSID50353336RefChem:105923DTXCID60304399877-908-67-Chloro-4-piperazinoquinoline7-Chloro-4-piperazinylquinoline

이름 더 보기

7-클로로-4-피페라지노퀴놀린Compound Fr13587BUTTPARK 50\09-11TIMTEC-BB SBB007478Piperaquine Impurity IPiperaquine Impurity 6Piperaquine Impurity AASINEX-REAG BAS 075665637-chloro-4-piperazinyl quinoline7-chloro-2-piperazin-1-ylquinoline

7-Chloro-4-piperazin-1-yl-quinoline7-chloro-4-piperazin-1-ylquinoline7-chloro-4-(1-piperazinyl)quinolineMFCD01476123MLS000049580Oprea1_754690SMR000076122SCHEMBL2253710

데이터베이스 식별자

CAS: 837-52-5
PubChem CID: 738389
DTXSID: DTXSID50353336
ChEMBL: CHEMBL236696
UNII: 9JZN0X101D
EC Number: 877-908-6
Nikkaji: J528.747B

물성

구조 계산 물성

XLogP: 2.4
극성 표면적: 28.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 17
형식 전하: 0
복잡도: 255

물리화학적 성질

녹는점: 113 · 113-116
끓는 점: 433.5 · 433.5±35.0 °C(Predicted)
밀도: 1.257 · 1.257±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
용해도: 클로로포름(약간 용해됨), DMSO(약간 용해됨), 메탄올(아주 적은 양으로 녹여라)
물리적 상태: 고체
산도 계수 (pKa): 8.62 · 8.62±0.50(Predicted)
색상: 밝은 노란색에서 노란색까지
InChI: InChI=1S/C13H14ClN3/c14-10-1-2-11-12(9-10)16-4-3-13(11)17-7-5-15-6-8-17/h1-4,9,15H,5-8H2
InChIKey: DNXNPMDUDGUXOB-UHFFFAOYSA-N
SMILES: N1C2C(=CC=C(Cl)C=2)C(N2CCNCC2)=CC=1

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (100%)；STOT SE 3 (100%)

안전 데이터

wgk: WGK 3
HS 번호: 2933499090
risk_code: 34-22
hazard_code: C,Xi,Xn
safety_code: 22-26-36/37/39-45
위험 등급: IRRITANT
위험 참고 사항: Corrosive
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도7-Chloro-4-(piperazin-1-yl)quinoline is a metabolite of Piperaquine phosphate (P480050), a low toxicity and quick acting antimalarial drug that is used to treat malaria.