R-56109 hydrochloride

HCID 11334359

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 84163-13-3
표준 SMILES: Cl.Fc1ccc2c(C3CCNCC3)noc2c1
InChIKey: CWPSRUREOSBKBQ-UHFFFAOYSA-N
분자식: C12H14ClFN2O
평균 분자량: 256.7 g/mol
단동위원소 질량: 256.07786897

이름 및 식별자

우선 이름: R-56109 hydrochloride
IUPAC: 6-fluoro-3-piperidin-4-yl-1,2-benzoxazole;hydrochloride
영어명: 6-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole hydrochloride
분자식: C12H14ClFN2O
분자량: 256.7

이름 및 동의어

84163-13-36-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole hydrochlorideR-56109 hydrochlorideX3U18DS1Y74-(6-Fluoro-1,2-benzisoxazol-3-yl)piperidine hydrochloride6-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole monohydrochloride1,2-Benzisoxazole, 6-fluoro-3-(4-piperidinyl)-, hydrochloride (1:1)6-fluoro-3-(piperidin-4-yl)-1,2-benzoxazole hydrochlorideDTXSID90233082RefChem:872107DTXCID90155573700-303-4

이름 더 보기

6-FLUORO-3-(PIPERIDIN-4-YL)BENZO[D]ISOXAZOLEPaliperidone int 2TIMTEC-BB SBB0114382-benzisoxazole HCl6-Fluoro-3-(4-piperiPaliperidone USP RC B6--3-(4-)-1,2 KY-16-05Risperidone Impurity MASINEX-REAG BAS 13549338

6-Fluoro-3-(4-piperidyl)-1,2-benzisoxazole hydrochloride6-fluoro-3-(piperidin-4-yl)benzo[d]isoxazole hydrochloride6-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole HClMFCD06658529UNII-X3U18DS1Y76-fluoro-3-piperidin-4-yl-benzo[d]isoxazole hydrochloride6-fluoro-3-piperidin-4-yl-1,2-benzoxazole;hydrochloride11T-0035

데이터베이스 식별자

CAS: 84163-13-3
PubChem CID: 11334359
DTXSID: DTXSID90233082
UNII: X3U18DS1Y7
EC Number: 700-303-4

물성

구조 계산 물성

극성 표면적: 38.1 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 17
형식 전하: 0
복잡도: 245

물리화학적 성질

녹는점: 293 · 293-295 °C
밀도: 1.42 g/cm3 · 1.42g/cm3 at 20℃
증기압: 0.002 · 0.002-0.005Pa at 20-25℃
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: DMSO(약간, 가열), 메탄올(매우 약간, 가열), 물(약간, 가열)에 용해됨
물리적 상태: 고체
색상: 흰색에서 황백색까지
주요 응용: 제약
InChI: InChI=1S/C12H13FN2O.ClH/c13-9-1-2-10-11(7-9)16-15-12(10)8-3-5-14-6-4-8;/h1-2,7-8,14H,3-6H2;1H
InChIKey: CWPSRUREOSBKBQ-UHFFFAOYSA-N
SMILES: N1OC2C=C(C=CC=2C=1C1CCNCC1)F.Cl
LogP: -0.84 at · -0.84 at 20℃ and pH7

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 13.6% (3 of 22) of reports.

Danger

H301 (27.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 22 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 27-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/24383

Hazard Classes and CategoriesAcute Tox. 3 (27.3%)

안전 데이터

wgk: WGK 3
HS 번호: 2934990002
hazard_code: Xi
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도6-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole Hydrochloride (Risperidone EP Impurity M; Paliperidone USP Related Compound B) is a novel antiproliferative agent.