4-Piperidinopiperidine-1-carbonyl chloride

HCID 9813375

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基本情報

CAS: 103816-19-9
標準SMILES: O=C(Cl)N1CCC(N2CCCCC2)CC1
InChIKey: YDNSNQRKIINKPV-UHFFFAOYSA-N
分子式: C11H19ClN2O
平均分子量: 230.73 g/mol
単同位体質量: 230.11859091

名称と識別子

優先名称: 4-Piperidinopiperidine-1-carbonyl chloride
IUPAC: 4-piperidin-1-ylpiperidine-1-carbonyl chloride
英語名: 1-Chlorocarbonyl-4-piperidinopiperidine
分子式: C11H19ClN2O
分子量: 230.73

名称と別名

[1,4'-Bipiperidine]-1'-carbonyl chloride4-Piperidinopiperidine-1-carbonyl chloride(1,4'-Bipiperidine)-1'-carbonyl chlorideRefChem:526547682-939-1103816-19-91-Chlorocarbonyl-4-piperidinopiperidine[1,4']Bipiperidinyl-1'-carbonyl chloride4-piperidin-1-ylpiperidine-1-carbonyl chlorideMFCD084456121,4'-BIPIPERIDINYL-1'-CARBONYL CHLORIDE[1,4'-Bipiperidine]-1'-carbonylchloride

名称をさらに表示

Irinotecan Impurity 231-CHLOROCARBONYL-4-PIPERIDINOPERIDINE1,4']Bipiperidinyl-1'-carbonyl chloride1,4'-bipiperidine]-1'-carbonyl chloride4-PIPERIDINOPIPERIDINE-1-CARBONYL CHLOR&1,4'-Bipiperidine]-1'-carbonyl chloride (9CI, ACI)forMyl[4-(piperidin-1-yl)piperidin-1-yl]chloranuide

4-(1-piperidyl)piperidine-1-carbonyl Chloride[1,4'-Bipiperidine]-1'-carbonyl Chloride; 1,4'-Bipiperidinyl-1'-carbonyl chloride; 1-Chlorocarbonyl-4-piperidinopiperidine; 4-Piperidinopiperidine-1-carbonyl chlorideSCHEMBL1401624DTXSID80431070YDNSNQRKIINKPV-UHFFFAOYSA-N4-piperidylpiperidinecarbonyl chloride4-piperidinopiperidinecarbonyl chloride4-piperidinopiperidinocarbonyl chloride

データベース識別子

CAS: 103816-19-9
PubChem CID: 9813375
DTXSID: DTXSID80431070
EC Number: 682-939-1
Nikkaji: J1.647.438J

物性

構造計算による物性

XLogP: 2.2
極性表面積: 23.6 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 15
形式電荷: 0
複雑度: 221

物理化学的性質

融点: 60 · 60-64°C
沸点: 344.5 · 344.5±31.0 °C(Predicted)
比重(密度): 1.184 · 1.184±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
溶解性: Acetonitrile (Slightly), Chloroform (Slightly, Heated)
酸解離定数(Pka): 9.19 · 9.19±0.20(Predicted)
外見: Solid
色: Off-White to Light Beige
安定性: Moisture Sensitive
InChI: 1S/C11H19ClN2O/c12-11(15)14-8-4-10(5-9-14)13-6-2-1-3-7-13/h10H,1-9H2
InChIKey: YDNSNQRKIINKPV-UHFFFAOYSA-N
SMILES: ClC(=O)N1CCC(CC1)N2CCCCC2

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

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

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk: 3
ridadr: UN 3261 8 / PGIII
risk_code: 34
hazard_code: C
safety_code: 26-27-36/37/39-45
Hazard Classifications: Acute Tox. 4 OralSkin Corr. 1B
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

応用分野

使用Reactant for synthesis of:Macrocyclic ureas as selective Chk1 inhibitorsEtoposide prodrug for dual prodrug-enzyme antitumor therapyPhosphodiesterase 4 inhibitorsCamptothecin analogs