tert-butyl N-(1-oxopropan-2-yl)carbamate

HCID 545705CAS 114857-00-0

基本情報

標準SMILES: CC(C=O)NC(=O)OC(C)(C)C
InChIKey: OEQRZPWMXXJEKU-UHFFFAOYSA-N
分子式: C8H15NO3
平均分子量: 173.21 g/mol
単同位体質量: 173.10519334

名称と識別子

優先名称: tert-butyl N-(1-oxopropan-2-yl)carbamate
IUPAC: tert-butyl N-(1-oxopropan-2-yl)carbamate
英語名: Carbamic acid, (1-methyl-2-oxoethyl)-, 1,1-dimethylethyl ester (9CI)
分子式: C8H15NO3
分子量: 173.21

名称と別名

tert-butyl N-(1-oxopropan-2-yl)carbamateRefChem:895389848-557-6tert-Butyl (1-oxopropan-2-yl)carbamate114857-00-0(1-Methyl-2-oxoethyl)carbamic acid tert-butyl esterBoc-Ala-AldehydeN-Boc-aminopropanalN-Boc-2-aminopropanalMFCD12031700Carbamic acid, (1-methyl-2-oxoethyl)-, 1,1-dimethylethyl esterCarbamic acid, N-(1-methyl-2-oxoethyl)-, 1,1-dimethylethyl ester

名称をさらに表示

N-Boc-DL-alaninaltert-Butyl (1-oxopropan-2-yl)N-(1-Methyl-2-oxoethyl)-carbamic acid tert-butyl esterCarbamic acid, (1-methyl-2-oxoethyl)-, 1,1-dimethylethyl ester (9CI)

(1-Methyl-2-oxo-ethyl)-carbamic acid tert-butyl estern-boc-l-alaninaltert-butyl 1-oxopropan-2-ylcarbamateN-Boc-amino-propanal2-(tert-butoxycarbonylamino)propionaldehydeN-Boc-2-aminopropionaldehydeSCHEMBL963465SCHEMBL2401751

データベース識別子

CAS: 114857-00-0
PubChem CID: 545705
DTXSID: DTXSID20337966
EC Number: 848-557-6
Nikkaji: J858.298J

物性

構造計算による物性

XLogP: 0.9
極性表面積: 55.4 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: 4
重原子数: 12
形式電荷: 0
複雑度: 172

物理化学的性質

融点: 83.5 · 83.5-84.5 °C(Solv: hexane (110-54-3))
沸点: 248.5 · 248.5±23.0 °C(Predicted)
比重(密度): 1.015 · 1.015
貯蔵温度: -20 °C · Inert atmosphere,Store in freezer, under -20°C
酸解離定数(Pka): 11.43 · 11.43±0.46(Predicted)

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, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.