N-シクロヘキシルホルムアミド

Cyclohexylformamide

HCID 13017

基本情報

CAS: 766-93-8
標準SMILES: O=CNC1CCCCC1
InChIKey: SWGXDLRCJNEEGZ-UHFFFAOYSA-N
分子式: C7H13NO
平均分子量: 127.18 g/mol
単同位体質量: 127.09971404

概要

N-cyclohexylformamide is a member of the class of formamides that is cyclohexane substituted by a formamido group. It has a role as a mouse metabolite. It is a member of formamides and an alicyclic compound. It is functionally related to a formamide.

名称と識別子

優先名称: Cyclohexylformamide
IUPAC: N-cyclohexylformamide
現地名: N-シクロヘキシルホルムアミド
英語名: N-CYCLOHEXYLFORMAMIDE
分子式: C7H13NO
分子量: 127.18

名称と別名

N-CyclohexylformamideCyclohexylformamide766-93-8FormamidocyclohexaneFORMAMIDE, N-CYCLOHEXYL-N-formylcyclohexylamineX2CFE4SDT6N-cyclohexylmethanamideNSC-76127CHEBI:17945DTXSID40227416RefChem:163159

名称をさらに表示

N-シクロヘキシルホルムアミドN-シクロヘキシルホルムアルデヒドN-ホルミルシクロヘキサン-1-アミンN-ホルミルシクロヘキサンアミンホルミルシクロヘキシルアミンTIMTEC-BB SBB007682n-cyclohexyl-formamidFormamide,N-cyclohexyl-N-Cyclohexylformamide >N-Cyclohexylformamide,99%

DTXCID40149907634-763-1MFCD00003828N-CyclohexylformamidN-ZyklohexylformamidFormylaminocyclohexaneN-CYCLOHEXYL FORMAMIDECHEMBL46778

データベース識別子

CAS: 766-93-8
PubChem CID: 13017
DTXSID: DTXSID40227416
ChEMBL: CHEMBL46778
ChEBI: CHEBI:17945
UNII: X2CFE4SDT6
EC Number: 634-763-1
Nikkaji: J49.655C

物性

構造計算による物性

XLogP: 1.4
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: 1
重原子数: 9
形式電荷: 0
複雑度: 86.9

実験および物理化学的性質

DrugsPharmaceuticals -> Listed in ZINC15

SolventsSolvents -> Amides (<C10)

SpringerMaterials Properties15N nuclear magnetic resonance spectrum

Physical DescriptionSolid; [Alfa Aesar MSDS]

物理化学的性質

融点: 36 · 36-41 °C(lit.)
沸点: 113 °C700 · 113 °C700 mm Hg(lit.)
比重(密度): 1.0123 · 1.0123
屈折率: 1.479 · 1.4790 (estimate)
闪点: 230 °F · >230 °F
貯蔵温度: Sealed in dry,Room Temperature
溶解性: soluble in Methanol
外見: powder to lump to clear liquid
酸解離定数(Pka): 16.07 · 16.07±0.20(Predicted)
色: White or Colorless to Almost white or Almost colorless
InChI: 1S/C7H13NO/c9-6-8-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,8,9)
InChIKey: SWGXDLRCJNEEGZ-UHFFFAOYSA-N
SMILES: O=CNC1CCCCC1
CAS データベース: 766 · 766-93-8(CAS DataBase Reference)

化学的性質

化学的特性white crystalline low melting solid

安全と法規制

安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。

GHS分類

GHS Classification · 4 件

Danger

H302 (90.7%): Harmful if swallowed [Warning Acute toxicity, oral]

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 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazards SummaryIntravenous LD50 (mouse) = 320 mg/kg; [RTECS] An irritant; [Alfa Aesar MSDS] See N,N-Dibutylformamide.

Hazard Classes and CategoriesAcute Tox. 4 (90.7%)

毒性情報

Adverse EffectsNeurotoxin - Acute solvent syndrome

安全データ

wgk: 2
rtecs: LQ1825000
hs_code: 2924297099
risk_code: 22-37/38-41
hazard_code: Xn
safety_code: 26-39
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

使用N-Cyclohexylformamide is a useful reagent and can be used in preparation of aminobenzoxazole derivatives.

一般的な説明N-Cyclohexylformamide binds to the complex of horse liver alcohol dehydrogenase with NADH and is similar to the Michaelis complex for aldehyde reduction catalyzed by the enzyme. It is formed during hydration of cyclohexyl isocyanide catalyzed by a novel enzyme isonitrile hydratase from Pseudomonas putida N19-2 .

サプライヤー58 社

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

補足説明

定義ChEBI: A member of the class of formamides that is cyclohexane substituted by a formamido group.

化合物ノート

読み込み中…

部分構造検索類似構造を探す

基本情報

CAS: 766-93-8
標準SMILES: O=CNC1CCCCC1
InChIKey: SWGXDLRCJNEEGZ-UHFFFAOYSA-N
分子式: C7H13NO
平均分子量: 127.18 g/mol
単同位体質量: 127.09971404

概要