CAS 56346-57-7 4-(4-Fluorobenzoyl)piperidine (HCID 2724440)

基本情報

CAS: 56346-57-7
標準SMILES: O=C(c1ccc(F)cc1)C1CCNCC1
InChIKey: ABERUOJGWHYBJL-UHFFFAOYSA-N
分子式: C12H14FNO
平均分子量: 207.24 g/mol
単同位体質量: 207.10594229

名称と識別子

優先名称: 4-(4-Fluorobenzoyl)piperidine
IUPAC: (4-fluorophenyl)-piperidin-4-ylmethanone
現地名: 4-(4-フルオロベンゾイル)ピペリジン塩酸塩
英語名: 4-(4-Fluorobenzoyl)piperidine
分子式: C12H14FNO
分子量: 207.24

名称と別名

4-(4-Fluorobenzoyl)piperidine56346-57-7METHANONE, (4-FLUOROPHENYL)-4-PIPERIDINYL-(4-fluorophenyl)-4-piperidinylmethanone4K4JJ6US7T4-(P-FLUOROBENZOYL)PIPERIDINERefChem:97230803-927-6(4-fluorophenyl)(piperidin-4-yl)methanone4-(4-fluoro-benzoyl)-piperidineMFCD03411595(4-fluorophenyl)-piperidin-4-ylmethanone

名称をさらに表示

4-(4-フルオロベンゾイル)ピペリジン塩酸塩Paliperidone Impurity 534-(4-Fluorobenzoyl)piperidin4-[(3-fluorophenyl)carbonyl]piperidine4-(4-FLUOROBENZOYL)PIPERIDINE(WXFC1042)(3-fluorophenyl)(piperidin-4-yl)methanone4-(4-Fluorobenzoyl)piperidine, CAS 56346-57-7

(4-Fluoro-phenyl)-piperidin-4-yl-methanoneCHEMBL1481894-(4-fluorobenzoyl)-piperidine4-fluorophenyl-4-piperidinyl methanone(4-fluorophenyl)(4-piperidinyl)methanoneKETANSERIN_met030Maybridge1_003304PIRENPERONE_met025

データベース識別子

CAS: 56346-57-7
PubChem CID: 2724440
DTXSID: DTXSID001347223
ChEMBL: CHEMBL148189
UNII: 4K4JJ6US7T
EC Number: 803-927-6
Nikkaji: J257.413F

物性

構造計算による物性

XLogP: 1.7
極性表面積: 29.1 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 15
形式電荷: 0
複雑度: 218

実験および物理化学的性質

Collision Cross Section145.06 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

物理化学的性質

融点: 225 · 225-227 °C
沸点: 323.2 · 323.2±32.0 °C(Predicted)
比重(密度): 1.128 · 1.128±0.06 g/cm3(Predicted)
酸解離定数(Pka): 9.69 · 9.69±0.10(Predicted)
CAS データベース: 56346 · 56346-57-7(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, 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.