CAS 1184918-37-3 tert-butyl N-[4-(aminomethyl)cyclohexyl]carbamate (HCID 2756045)

基本情報

CAS: 1184918-37-3
標準SMILES: CC(C)(C)OC(=O)NC1CCC(CN)CC1
InChIKey: NVQFOBONHIXDOC-UHFFFAOYSA-N
分子式: C12H24N2O2
平均分子量: 228.33 g/mol
単同位体質量: 228.18377801

名称と識別子

優先名称: tert-butyl N-[4-(aminomethyl)cyclohexyl]carbamate
IUPAC: tert-butyl N-[4-(aminomethyl)cyclohexyl]carbamate
英語名: tert-Butyl (trans-4-(aminomethyl)cyclohexyl)carbamate
分子式: C12H24N2O2
分子量: 228.33

名称と別名

Tert-butyl N-[4-(aminomethyl)cyclohexyl]carbamate1184918-37-3tert-butyl N-(4-(aminomethyl)cyclohexyl)carbamateRefChem:896060866-627-4177583-27-6509143-00-4tert-Butyl (trans-4-(aminomethyl)cyclohexyl)carbamatecis-4-(boc-amino)cyclohexylmethylaminetert-Butyl (cis-4-(aminomethyl)cyclohexyl)carbamateTERT-BUTYL CIS-4-AMINOMETHYLCYCLOHEXYLCARBAMATEtert-butyl (trans-4-aminomethylcyclohexyl)carbamate

名称をさらに表示

trans-4-(Boc-amino)cyclohexanemethylamine,97%trans-4-(Boc-aMino)cyclohexaneMethylaMine, 97%tert-Butyl(trans-4-aomethylcyclohexyl)carbamateTERT-BUTYL TRANS-4-AMINOMETHYLCYCLOHEXYLCARBAMATETERT-BUTYLTRANS-L-4-AMINOMETHYLCYCLOHEXYCARBAMATEtert-butyl (1r,4r)-4-(aminomethyl)cyclohexylcarbamateTERT-BUTYL TRANS-L-4-AMINOMETHYL CYCLOHEXYL CARBAMATE

trans-4-(boc-amino)cyclohexylmethylaminetert-butyl N-[(1r,4r)-4-(aminomethyl)cyclohexyl]carbamateMFCD01861810MFCD03844602trans-N-Boc-4-(Aminomethyl)cyclohexylaminetert-Butyl trans-L-4-aminomethylcyclohexylcarbamatetert-butyl trans-N-[4-(aminomethyl)cyclohexyl]carbamatetert-butyl (4-(aminomethyl)cyclohexyl)carbamate

データベース識別子

CAS: 1184918-37-3、177583-27-6
PubChem CID: 2756045
DTXSID: DTXSID60373207
EC Number: 866-627-4
Nikkaji: J1.679.003F

物性

構造計算による物性

XLogP: 1.5
極性表面積: 64.4 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 4
重原子数: 16
形式電荷: 0
複雑度: 228

物理化学的性質

沸点: 342.4 · 342.4±11.0 °C(Predicted)
比重(密度): 1.01 · 1.01±0.1 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
酸解離定数(Pka): 12.52 · 12.52±0.40(Predicted)
水溶解度: 水にわずかに溶ける。
InChI: InChI=1S/C12H24N2O2/c1-12(2,3)16-11(15)14-10-6-4-9(8-13)5-7-10/h9-10H,4-8,13H2,1-3H3,(H,14,15)/t9-,10-
InChIKey: NVQFOBONHIXDOC-MGCOHNPYSA-N
SMILES: C(OC(C)(C)C)(=O)N[C@@H]1CC[C@@H](CN)CC1

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (100%): 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

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

安全データ

注意喚起語: 警告
危険有害性情報: コード危険有害性情報危険有害性クラス区分注意喚起語シンボル P コード H315

化学と産業

応用分野 · 2 件

説明tert-Butyl (trans-4-(aminomethyl)cyclohexyl)carbamate is an organic compound characterized by its carbamate functional group, which is derived from the reaction of an amine with a carbonyl compound. This substance features a tert-butyl group, providing steric hindrance that can influence its reactivity and solubility.

使用trans-4-(Boc-amino)cyclohexanemethylamine is used as a raw material intermediates for pharmaceutical and chemical.