4,4-ジメチルピペリジン

4,4-Dimethylpiperidine

HCID 138100CAS 4045-30-1

部分構造検索類似構造を探す

基本情報

標準SMILES: CC1(C)CCNCC1
InChIKey: IECMOFZIMWVOAS-UHFFFAOYSA-N
分子式: C7H15N
平均分子量: 113.2 g/mol
単同位体質量: 113.12044948

名称と識別子

優先名称: 4,4-Dimethylpiperidine
IUPAC: 4,4-dimethylpiperidine
現地名: 4,4-ジメチルピペリジン
英語名: 4,4-dimethylpiperidine
分子式: C7H15N
分子量: 113.2

名称と別名

4,4-DimethylpiperidineRefChem:507456810-568-94045-30-1Piperidine, 4,4-dimethyl-4,4-dimethyl-piperidineMFCD04037433NSC-1071164,4-dimethyl piperidineSCHEMBL188415SCHEMBL239429SCHEMBL5945963

名称をさらに表示

NSC 107116NISTC40453014,4-dimethylpiperidine - [D86696]4,4-Dimethylpiperidine hydrochloride4,4-dimethylpiperidine(SALTDATA: FREE)

SCHEMBL18049880SCHEMBL18049881DTXSID401934658S382NMD984,4-dimethylpiperidine, AldrichCPRAC8379AKOS004120672AB17027

データベース識別子

CAS: 4045-30-1
PubChem CID: 138100
DTXSID: DTXSID40193465
UNII: 8S382NMD98
EC Number: 810-568-9
Nikkaji: J313.897F

物性

構造計算による物性

XLogP: 1.5
極性表面積: 12 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: 0
重原子数: 8
形式電荷: 0
複雑度: 68

実験および物理化学的性質

Kovats Retention Index882

物理化学的性質

沸点: 145 · 145-146℃
比重(密度): 0.803 · 0.803±0.06 g/cm3 (20 ºC 760 Torr)
屈折率: 1.4489 · 1.4489 (589.3 nm 25℃)
闪点: 24.9 · 24.9±16.5℃
貯蔵温度: 2 · 2-8°C, protect from light
外見: liquid
酸解離定数(Pka): 10.71 · 10.71±0.10(Predicted)
色: Colourless

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H226 (50%): Flammable liquid and vapor [Warning Flammable liquids]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P233, P240, P241, P242, P243, P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P319, P321, P363, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 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

Hazard Classes and CategoriesFlam. Liq. 3 (50%)；Skin Corr. 1B (100%)；STOT SE 3 (50%)

安全データ

ridadr: UN2735
hs_code: 2933399990
hazard_class: IRRITANT

化学と産業

応用分野

使用4,4-dimethylpiperidine (cas# 4045-30-1) is a useful reactant for the preparation of oral quinoline-based ALDH1A1 inhibitors as potential antitumor agents.