(3S,4R)-4-(4-Fluorophenyl)-3-piperidinemethanol

HCID 9855829CAS 125224-43-3

기본 정보

표준 SMILES: OC[C@@H]1CNCC[C@H]1c1ccc(F)cc1
InChIKey: IBOPBHBOBJYXTD-JQWIXIFHSA-N
분자식: C12H16FNO
평균 분자량: 209.26 g/mol
단동위원소 질량: 209.1215923

이름 및 식별자

우선 이름: (3S,4R)-4-(4-Fluorophenyl)-3-piperidinemethanol
IUPAC: [(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methanol
영어명: (3S,4R)-(-)-4-(4'-FLUOROPHENYL)3-HYDROXYMETHYL)-PIPERIDINE
분자식: C12H16FNO
분자량: 209.26

이름 및 동의어

125224-43-3((3S,4R)-4-(4-fluorophenyl)piperidin-3-yl)methanol[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methanol3-PIPERIDINEMETHANOL, 4-(4-FLUOROPHENYL)-, (3S,4R)-2CA3VJ3K3V(3S,4R)-4-(4-FLUOROPHENYL)PIPERIDINE-3-METHANOL(3S,4R)-(-)-4-(4-Fluorophenyl)-3-piperidinemethanol(3S,4R)-4-(4-Fluorophenyl)-3-piperidinemethanolRefChem:196488MFCD03839921188869-26-3trans-4-(4-fluorophenyl)-3-hydroxymethylpiperidine

이름 더 보기

Paroxetine Anhydrous EP Impurity I((3S,4R)-(-)-4-(4'-Fluorophenyl)-3-Paroxetine Hydrochloride Impurity IParoxetine HCl Anhydrous EP Impurity IParoxetine Hydrochloride Anhydrous EP Impurity I[(3S,4R)-4-(4-fluorophenyl)-3-piperidinyl]methanol

(3S,4R)-(-)-4-(4'-FLUOROPHENYL)3-HYDROXYMETHYL)-PIPERIDINE[(3S,4R)-4-(4-fluorophenyl)-3-piperidyl]methanolN-DESMETHYL PAROXOLtrans-4-(4'-Fluorophenyl)3-hydroxymethyl)-piperidine(3sr,4rs)-trans-4-(4-fluorophenyl)-3-hydroxymethyl piperidine[(3S,4R)-4-(4-Fluorophenyl)piperidin-3-yl]methanol (N-Desmethylparoxol)Paroxetine EP Impurity IUNII-2CA3VJ3K3V

데이터베이스 식별자

CAS: 125224-43-3、188869-26-3
PubChem CID: 9855829
DTXSID: DTXSID30925050
ChEMBL: CHEMBL3544674
UNII: 2CA3VJ3K3V
EC Number: 675-988-5
Nikkaji: J1.271.975B

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 32.3 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 15
형식 전하: 0
복잡도: 192

물리화학적 성질

녹는점: 81 · 81-83 °C
끓는 점: 327.2 · 327.2±37.0 °C(Predicted)
밀도: 1.104 · 1.104
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
용해도: 클로로포름(약간 용해됨), DMSO(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 14.93 · 14.93±0.10(Predicted)
물리적 상태: 고체
색상: 옅은 갈색에서 갈색까지

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)

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