1-ベンジル-4-ピペリドンオキシム

1-Benzyl-4-piperidone oxime

HCID 70365CAS 949-69-9

部分構造検索類似構造を探す

基本情報

標準SMILES: ON=C1CCN(Cc2ccccc2)CC1
InChIKey: VIMRHNNRKUWOIZ-UHFFFAOYSA-N
分子式: C12H16N2O
平均分子量: 204.27 g/mol
単同位体質量: 204.12626313

名称と識別子

優先名称: 1-Benzyl-4-piperidone oxime
IUPAC: N-(1-benzylpiperidin-4-ylidene)hydroxylamine
現地名: 1-ベンジル-4-ピペリドンオキシム
英語名: 1-benzyl-4-piperidone oxime
分子式: C12H16N2O
分子量: 204.27

名称と別名

949-69-91-Benzyl-4-piperidone oximeEINECS 213-443-11-(Phenylmethyl)-4-piperidinone oximeDTXSID60241679RefChem:429947DTXCID40164170213-443-11-Benzylpiperidin-4-one oxime1-Benzyl-piperidin-4-one oximeN-(1-benzylpiperidin-4-ylidene)hydroxylamine1-Benzyl-4-piperidinone oxime

名称をさらに表示

1-ベンジルピペリジン-4-オンオキシム1-ベンジル-4-ピペリドンオキシム1-ベンジル-4-ピペリジノンオキシムN-(1-ベンジルピペリジン-4-イリデン)ヒドロキシルアミン1-benzyl-4-piperidonCinitapride Impurity 5Cinitapride Impurity 141-Benzylpiperidine-4-oneoximeN-benzyl-4-(N-hydroxyimino)piperidine4-Piperidinone,1-(phenylMethyl)-, oxiMeN-benzyl 4- (N-hydroxyimine) piperidine, oxime

MFCD00277794UU9Z7MT83T4-Piperidinone, 1-(phenylmethyl)-, oxime1-Benzylpiperidin-4-oneoximeCBDivE_001914Maybridge1_004091Maybridge1_006623UNII-UU9Z7MT83T

データベース識別子

CAS: 949-69-9
PubChem CID: 70365
DTXSID: DTXSID60241679
UNII: UU9Z7MT83T
EC Number: 213-443-1
Nikkaji: J298.553E

物性

構造計算による物性

XLogP: 1.5
極性表面積: 35.8 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: 212

物理化学的性質

融点: 126 · 126-128 °C(Solv: chloroform (67-66-3); ligroine (8032-32-4))
沸点: 338.5 · 338.5±35.0 °C(Predicted)
比重(密度): 1.12 · 1.12±0.1 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
酸解離定数(Pka): 12.14 · 12.14±0.20(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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)

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.