6-플루오로-3-(4-피페리디닐)-1,2-벤즈이속사졸

3-(4-Piperidyl)-6-fluoro-1,2-benzisoxazole

HCID 849421

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 84163-77-9
표준 SMILES: Fc1ccc2c(C3CCNCC3)noc2c1
InChIKey: MRMGJMGHPJZSAE-UHFFFAOYSA-N
분자식: C12H13FN2O
평균 분자량: 220.24 g/mol
단동위원소 질량: 220.10119126

개요

structure in first source

이름 및 식별자

우선 이름: 3-(4-Piperidyl)-6-fluoro-1,2-benzisoxazole
IUPAC: 6-fluoro-3-piperidin-4-yl-1,2-benzoxazole
현지명: 6-플루오로-3-(4-피페리디닐)-1,2-벤즈이속사졸
영어명: 6-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole
분자식: C12H13FN2O
분자량: 220.24

이름 및 동의어

3-(4-piperidyl)-6-fluoro-1,2-benzisoxazoleRefChem:54316384163-77-96-fluoro-3-(4-piperidinyl)-1,2-benzisoxazole4-(6-Fluoro-1,2-benzisoxazol-3-yl)piperidine6-fluoro-3-(piperidin-4-yl)benzo[d]isoxazole6-Fluoro-3-piperidin-4-yl-benzo[d]isoxazole1,2-benzisoxazole, 6-fluoro-3-(4-piperidinyl)-6-fluoro-3-(piperidin-4-yl)-1,2-benzoxazoleMFCD032367246-FLUORO-3-(PIPERIDIN-4-YL)-1,2-BENZISOXAZOLE6-fluoro-3-piperidin-4-yl-1,2-benzoxazole

이름 더 보기

6-플루오로-3-(4-피페리디닐)-1,2-벤즈이속사졸6-FLUORO-3-(4-PIPERIDINYL)-1,2-BENZISOXAZOLE HCLCompound 84163-77-9Paliperidone Impurity BIloperidone Piperidine Impurity6-Fluoro-3-(4-piperidinyl)benzisoxazoleRisperidone AMine IMpurity Hydrochloride6 Fluoro-3-(4-piperid)-1,2-Benzisoxazole6-fluoro-3-(4-piperidyl)-1,2-benzoxazole

R-56109Risperidone Impurity 273-(4-Piperidinyl)-6-fluorobenzo(d)isoxazole4-(6-Fluorobenzo(d)isoxazol-3-yl)piperidine4-(6-fluorobenzisoxazol-3-yl)-piperidine3911L280X64-(6-fluoro-1,2-benzisoxazolyl)-piperidine4-(6-fluoro-1,2-benzisoxaz-3-yl)piperidine

데이터베이스 식별자

CAS: 84163-77-9
PubChem CID: 849421
DTXSID: DTXSID50233083
ChEMBL: CHEMBL1668844
UNII: 3911L280X6
EC Number: 617-540-3
Nikkaji: J1.443.020B

물성

구조 계산 물성

XLogP: 2
극성 표면적: 38.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 16
형식 전하: 0
복잡도: 245

물리화학적 성질

녹는점: 59 · 59-62°C
끓는 점: 359 · 359.0±42.0 °C(Predicted)
밀도: 1.216 · 1.216±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 9.74 · 9.74±0.10(Predicted)
물리적 상태: 고체
색상: 흰색에서 황백색까지
안정성: 흡습성
InChI: 1S/C12H13FN2O/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
InChIKey: MRMGJMGHPJZSAE-UHFFFAOYSA-N
SMILES: Fc1ccc2c(noc2c1)C3CCNCC3

화학적 성질

White Crystalline Powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (95%): Toxic if swallowed [Danger Acute toxicity, oral]

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

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (95%)

안전 데이터

wgk: 3
ridadr: UN 2811 6.1 / PGIII
HS 번호: 29349990
risk_code: 25-36/37/38
hazard_code: T
safety_code: 45-26
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects