N-(TERT-ブトキシカルボニル)-2-アミノアセトニトリル

tert-butyl N-(cyanomethyl)carbamate

HCID 545844CAS 85363-04-8

部分構造検索類似構造を探す

基本情報

標準SMILES: CC(C)(C)OC(=O)NCC#N
InChIKey: SMZKPZXYDDZDJG-UHFFFAOYSA-N
分子式: C7H12N2O2
平均分子量: 156.18 g/mol
単同位体質量: 156.08987762

名称と識別子

優先名称: tert-butyl N-(cyanomethyl)carbamate
IUPAC: tert-butyl N-(cyanomethyl)carbamate
現地名: N-(TERT-ブトキシカルボニル)-2-アミノアセトニトリル
英語名: N-(tert-Butoxycarbonyl)-2-aminoacetonitrile
分子式: C7H12N2O2
分子量: 156.18

名称と別名

tert-butyl N-(cyanomethyl)carbamateRefChem:896365628-799-785363-04-8N-(tert-Butoxycarbonyl)-2-aminoacetonitrile2-(Boc-amino)acetonitriletert-Butyl (cyanomethyl)carbamateN-Boc-aminoacetonitrileMFCD00239390Carbamic acid, (cyanomethyl)-, 1,1-dimethylethyl estertert-Butyl cyanomethylcarbamate(N-Boc-amino)acetonitrile

名称をさらに表示

N-(TERT-ブトキシカルボニル)-2-アミノアセトニトリルAKOS 91568BOC-GLY-NITRILEBOC-2-AMINOACETONITRILEN-BOC-2-AminoacetonitrileN-(ert-Butoxycarbonyl)-2-AminoacetonitrileN-(cyanomethyl)carbamic acid tert-butyl ester

SCHEMBL362933AKOS000280578N-(cyano-methyl)-carbamic acid tert-butyl esterN-(tert-Butoxycarbonyl)-2-aminoacetonitrile, 97%AM20110225Carbamic acid, N-(cyanomethyl)-, 1,1-dimethylethyl esterDTXSID50337999tert-Butyl cyanomethylcarbamate #

データベース識別子

CAS: 85363-04-8
PubChem CID: 545844
DTXSID: DTXSID50337999
EC Number: 628-799-7
Nikkaji: J875.410A

物性

構造計算による物性

XLogP: 0.7
極性表面積: 62.1 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 11
形式電荷: 0
複雑度: 184

物理化学的性質

融点: 53 · 53-57 °C(lit.)
沸点: 186 °C · 186 °C(lit.)
比重(密度): 1.1832 · 1.1832 (rough estimate)
屈折率: 1.488 · 1.4880 (estimate)
闪点: 230 °F · >230 °F
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
酸解離定数(Pka): 9.96 · 9.96±0.46(Predicted)
外見: solid
色: Brown
InChI: InChI=1S/C7H12N2O2/c1-7(2,3)11-6(10)9-5-4-8/h5H2,1-3H3,(H,9,10)
InChIKey: SMZKPZXYDDZDJG-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)NCC#N
CAS データベース: 85363 · 85363-04-8(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

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

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 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

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk: 3
hs_code: 2926907090
risk_code: 20/21/22
hazard_code: Xn
safety_code: 36
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用N-(tert-Butoxycarbonyl)-2-aminoacetonitrile may be used for the preparation of N-(tert-butoxycarbonyl)-2-aminoacetamidoxime, by reaction with hydroxylamine hydrochloride.

一般的な説明N-(tert-Butoxycarbonyl)-2-aminoacetonitrile is an organic building block.