3-ベンジルピペリジン-2-オン

3-(Phenylmethyl)-2-piperidinone

HCID 4438995CAS 81976-72-9

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C1NCCCC1Cc1ccccc1
InChIKey: XVRZLXVKQFICTC-UHFFFAOYSA-N
分子式: C12H15NO
平均分子量: 189.25 g/mol
単同位体質量: 189.1153641

名称と識別子

優先名称: 3-(Phenylmethyl)-2-piperidinone
IUPAC: 3-benzylpiperidin-2-one
現地名: 3-ベンジルピペリジン-2-オン
英語名: 3-benzylpiperidin-2-one
分子式: C12H15NO
分子量: 189.25

名称と別名

3-benzylpiperidin-2-one81976-72-93-(Phenylmethyl)-2-piperidinoneDTXSID501303777RefChem:495834DTXCID501733807840-734-63-phenylmethyl-2-piperidinone3-benzyl-2-piperidone3-benzyl-2-pipe-ridone3-phenylmethylpiperid-2-oneCHEMBL144481

名称をさらに表示

3-ベンジルピペリジン-2-オン2-Piperidinone, 3-(phenylmethyl)-

SCHEMBL1830233SCHEMBL5755963XVRZLXVKQFICTC-UHFFFAOYSA-NGDA97672AKOS033615926EBC-612523EN300-175068G53845

データベース識別子

CAS: 81976-72-9
PubChem CID: 4438995
DTXSID: DTXSID501303777
ChEMBL: CHEMBL144481
EC Number: 840-734-6
Nikkaji: J2.450.447F

物性

構造計算による物性

XLogP: 2
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: 1
回転可能結合数: 2
重原子数: 14
形式電荷: 0
複雑度: 196

物理化学的性質

沸点: 374.4 · 374.4±11.0 °C(Predicted)
比重(密度): 1.067 · 1.067±0.06 g/cm3(Predicted)
酸解離定数(Pka): 16.61 · 16.61±0.40(Predicted)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；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, 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)

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