3-ピペリジノプロピオフェノン塩酸塩

3-Piperidinopropiophenone hydrochloride

HCID 70171CAS 886-06-6

部分構造検索類似構造を探す

基本情報

標準SMILES: Cl.O=C(CCN1CCCCC1)c1ccccc1
InChIKey: XIROGEVVNHGHFZ-UHFFFAOYSA-N
分子式: C14H20ClNO
平均分子量: 253.77 g/mol
単同位体質量: 253.123342

名称と識別子

優先名称: 3-Piperidinopropiophenone hydrochloride
IUPAC: 1-phenyl-3-piperidin-1-ylpropan-1-one;hydrochloride
現地名: 3-ピペリジノプロピオフェノン塩酸塩
英語名: 1-(2-benzoylethyl)piperidinium chloride
分子式: C14H20ClNO
分子量: 253.7677

名称と別名

886-06-61-phenyl-3-(piperidin-1-yl)propan-1-one hydrochloride3-Piperidinopropiophenone hydrochloride1-(2-Benzoylethyl)piperidinium chlorideNA 65 hydrochloride1-Propanone, 1-phenyl-3-(1-piperidinyl)-, hydrochlorideN-(2-Benzoylethyl)piperidine hydrochloride3-Piperidinopropiophenone HClbeta-Piperidinopropiophenone hydrochlorideAHK6YP2A9PPropiophenone, 3-piperidino-, hydrochlorideS 220 (VAN)

名称をさらに表示

3-ピペリジノプロピオフェノン塩酸塩β-(1-ピペリジニル)プロピオフェノン・塩酸塩1-(2-ベンゾイルエチル)ピペリジニウムクロリド1-フェニル-3-ピペリジノ-1-プロパノン・塩酸塩Pridinol impurity BTrihexyphenidyl impurity 6Trihexyphenidyl EP Impurity A HClBenzhexol Impurity 1 Hydrochloride1-Phenyl-3-(piperidin-1-yl)propan-1TrihexylphenidylRelatedCompoundA.HCL-(1-PIPERIDYL)PROPIOPHENONE HYDROCHLORIDE1-PHENYL-3-(PIPERIDIN-1-YL)PROPAN-1-ONE HCL1-phenyl-3-piperidino-propan-1-one hydrochloride

EINECS 212-947-9CV-950NSC 1450131-Phenyl-3-(1-piperidinyl)-1-propanone hydrochloride3-(1-Piperidinyl)propiophenone hydroChloridebeta-(1-Piperidyl)propiophenone hydrochlorideN-(beta-Benzoylethyl)piperidine hydrochloridePropiophenone, beta-piperidino-, hydrochloride

データベース識別子

CAS: 886-06-6
PubChem CID: 70171
DTXSID: DTXSID60237193
ChEMBL: CHEMBL1301346
UNII: AHK6YP2A9P
EC Number: 212-947-9

物性

構造計算による物性

極性表面積: 20.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 4
重原子数: 17
形式電荷: 0
複雑度: 215

物理化学的性質

融点: 192 · 192-193 °C(Solv: ethanol (64-17-5); acetone (67-64-1))
貯蔵温度: Sealed in dry,Room Temperature
外見: solid
InChI: InChI=1S/C14H19NO.ClH/c16-14(13-7-3-1-4-8-13)9-12-15-10-5-2-6-11-15;/h1,3-4,7-8H,2,5-6,9-12H2;1H
InChIKey: XIROGEVVNHGHFZ-UHFFFAOYSA-N
SMILES: C1(C=CC=CC=1)C(=O)CCN1CCCCC1.Cl
CAS データベース: 886 · 886-06-6

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (92.9%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (92.9%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (92.9%): 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+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Regulatory InformationStatus: Active Update: 04-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/19900

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (92.9%)；Eye Dam. 1 (92.9%)；STOT SE 3 (92.9%)

法規制情報

Regulatory InformationStatus: Active Update: 04-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/19900

安全データ

毒性: LD50 intraperitoneal in mouse: 61mg/kg
hs_code: 2933399090

化学と産業

応用分野

使用3-Piperidinopropiophenone is a mono Mannich base derived from acetophenone with antibacterial, antifungal and antitumor activity. 3-Piperidinopropiophenone shows cytotoxicity againts Jurkat cells.

上流・下流製品情報

下流製品

トリヘキシフェニジル塩酸塩

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艾吉析科技（上海）有限公司17717235263 · [email protected]

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