ジブチルカルバミド酸クロリド

Dibutylcarbamoyl chloride

HCID 83371CAS 13358-73-1

部分構造検索類似構造を探す

基本情報

標準SMILES: CCCCN(CCCC)C(=O)Cl
InChIKey: OSWBZCCZJXCOGL-UHFFFAOYSA-N
分子式: C9H18ClNO
平均分子量: 191.7 g/mol
単同位体質量: 191.10769188

名称と識別子

優先名称: Dibutylcarbamoyl chloride
IUPAC: N,N-dibutylcarbamoyl chloride
現地名: ジブチルカルバミド酸クロリド
英語名: Dibutylcarbamyl chloride
分子式: C9H18ClNO
分子量: 191.7

名称と別名

Dibutylcarbamoyl chlorideRefChem:586559236-410-3dibutylcarbamic chloride13358-73-1N,N-dibutylcarbamoyl chlorideDibutylcarbamyl chlorideCarbamic chloride, 1,6-dibutyl-MFCD00015740Carbamoyl chloride, dibutyl-EINECS 236-410-3TL 459

名称をさらに表示

ジブチルカルバミド酸クロリド塩化ジブチルカルバミン酸N,N-ジブチルカルバモイルクロリドtl459dibutylcarbamoylchloridedibutyl-carbamoylchlorid1,6-dibutyl-carbamicchloridDibutylcarbamic acid chloride

BRN 2040828dibutylcarbamicchloridedibutyl carbamyl chlorideN,N-dibutylcarbamyl chlorideSCHEMBL417141DTXSID10158187AKOS015907783LS-05256

データベース識別子

CAS: 13358-73-1
PubChem CID: 83371
DTXSID: DTXSID10158187
EC Number: 236-410-3
Nikkaji: J213.868I

物性

構造計算による物性

XLogP: 3.3
極性表面積: 20.3 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 6
重原子数: 12
形式電荷: 0
複雑度: 120

物理化学的性質

沸点: 257 · 257-260 °C(lit.)
比重(密度): 0.985 g/mL · 0.985 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.456(lit.)
闪点: 110 °C · 110 °C
貯蔵温度: 0 · Store at 0-8 °C
酸解離定数(Pka): -1.85 · -1.85±0.70(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 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 CategoriesSkin Corr. 1B (100%)

安全データ

wgk: 3
rtecs: FD2230000
ridadr: UN 3265 8/PG 3
risk_code: 34
hazard_code: C
safety_code: 26-36/37/39-45
hazard_class: IRRITANT

化学と産業

応用分野 · 1 件

使用It is reported that Dibutylcarbamoyl Chloride is used as a reagent for the preparation of 7-azaindole-1,3-dicarboxamide hydroxyethylamine which exhibited potent BACE-1 enzyme inhibition. Also it is used for the preparation of copper salicylaldehyde semicarbazone complex which showed cytotoxicity in human cancer cells.

調製方法 · 1 件

製造方法In a 100 mL roundbottomed flask were placed dibutylamine (6.45 g, 0.05 mol), pyridine (4.0 g, 0.05 mol), N-cyclohexyl-N0,N0,N00,N00-tetraethylguanidine (12.7 g, 0.05 mol), and toluene (40 mL). The resulting solution was cooled to 10 °C using an ice/salt bath and carbon dioxide was bubbled into the cooled solution for 30 min. After this period of time, the pre-formed carbamate solution was added in a single portion via a cannula to a cooled ( 10 °C) solution of thionyl chloride (6 g, 0.05 mol) in toluene (40 mL). The reaction mixture was stirred at 10 °C for 45 min. It was then poured into 0.1 m aq. HCl (100 mL), giving rise to two layers. The organic layer was separated, dried over anhydrous Mg2SO4, filtered, and the solvent was removed in vacuo. The residue was distilled in vacuo (1 mmHg) at 95–98 °C to give 7.62 g (79%) of N,N-dibutyl carbamoyl chloride.