tert-butyl N-((2S)-1-oxobutan-2-yl)carbamate

HCID 10241556

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部分構造検索類似構造を探す

基本情報

CAS: 153371-25-6
標準SMILES: CC[C@@H](C=O)NC(=O)OC(C)(C)C
InChIKey: NBDAUFXJXMBQRC-ZETCQYMHSA-N
分子式: C9H17NO3
平均分子量: 187.24 g/mol
単同位体質量: 187.1208434

名称と識別子

優先名称: tert-butyl N-((2S)-1-oxobutan-2-yl)carbamate
IUPAC: tert-butyl N-[(2S)-1-oxobutan-2-yl]carbamate
英語名: Carbamic acid, [(1S)-1-formylpropyl]-, 1,1-dimethylethyl ester (9CI)
分子式: C9H17NO3
分子量: 187.24

名称と別名

153371-25-6TERT-BUTYL N-[(2S)-1-OXOBUTAN-2-YL]CARBAMATEtert-butyl N-((2S)-1-oxobutan-2-yl)carbamateRefChem:894917873-025-5Carbamic acid, [(1S)-1-formylpropyl]-, 1,1-dimethylethyl ester (9CI)tert-Butyl (S)-(1-oxobutan-2-yl)carbamateCHEMBL93420Carbamic acid, [(1S)-1-formylpropyl]-, 1,1-dimethylethyl ester(S)-tert-butyl 1-oxobutan-2-ylcarbamate(S)-2-(Boc-amino)butanalSCHEMBL374867

名称をさらに表示

1,1-Dimethylethyl [(1S)-1-Formylpropyl]carbamateCarbamic acid, N-[(1S)-1-formylpropyl]-, 1,1-dimethylethyl ester

SCHEMBL5450014NBDAUFXJXMBQRC-ZETCQYMHSA-NDTXSID301382438BDBM50137788MFCD12031716EBC-6107892(S)-tert-butoxycarbonylaminobutyraldehydeSY379313

データベース識別子

CAS: 153371-25-6
PubChem CID: 10241556
DTXSID: DTXSID301382438
ChEMBL: CHEMBL93420
EC Number: 873-025-5
Nikkaji: J1.334.017J

物性

構造計算による物性

XLogP: 1.4
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: 5
重原子数: 13
形式電荷: 0
複雑度: 184

物理化学的性質

融点: 44 °C · 44 °C
沸点: 266.5 · 266.5±23.0 °C(Predicted)
比重(密度): 1 · 1.000±0.06 g/cm3(Predicted)
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

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.