rac-tert-butyl N-[(1r,4r)-4-formylcyclohexyl]carbamate

HCID 11020615

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 181308-57-6
標準SMILES: CC(C)(C)OC(=O)NC1CCC(C=O)CC1
InChIKey: GPDBIGSFXXKWQR-UHFFFAOYSA-N
分子式: C12H21NO3
平均分子量: 227.3 g/mol

名称と識別子

優先名称: rac-tert-butyl N-[(1r,4r)-4-formylcyclohexyl]carbamate
IUPAC: tert-butyl N-(4-formylcyclohexyl)carbamate
英語名: (4-Formylcyclohexyl)-carbamic acid tert-butyl ester
分子式: C12H21NO3
分子量: 227.3

名称と別名

181308-57-6304873-80-1Tert-butyl N-(4-formylcyclohexyl)carbamaterac-tert-butyl N-((1r,4r)-4-formylcyclohexyl)carbamaterac-tert-butyl N-[(1r,4r)-4-formylcyclohexyl]carbamateRefChem:875005869-344-4874-981-6181308-56-5TERT-BUTYL TRANS-4-FORMYLCYCLOHEXYLCARBAMATETERT-BUTYL CIS-4-FORMYLCYCLOHEXYLCARBAMATEtert-Butyl (4-formylcyclohexyl)carbamate

名称をさらに表示

(4-Formylcyclohexyl)-carbamic acid tert-butyl ester4-(N-Hydroxycarbamimidoyl)-benzoic acid tert-butyl esterCarbamic acid, N-(4-formylcyclohexyl)-, 1,1-dimethylethyl esterN-Hydroxy-2-(3-trifluoromethyl-pyridin-2-ylsulfanyl)-acetamidine

trans-(4-Formyl-cyclohexyl)-carbamic acid tert-butyl estertert-Butyl (trans-4-formylcyclohexyl)carbamateMFCD03844598MFCD03844599tert-butyl ((1r,4r)-4-formylcyclohexyl)carbamateCarbamic acid, N-(cis-4-formylcyclohexyl)-, 1,1-dimethylethyl esterCarbamic acid, N-(trans-4-formylcyclohexyl)-, 1,1-dimethylethyl estertrans-N-Boc-4-formylcyclohexanamine

データベース識別子

CAS: 181308-57-6、304873-80-1
PubChem CID: 11020615
EC Number: 869-344-4、874-981-6

物性

構造計算による物性

XLogP: 1.7
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: 16
形式電荷: 0
複雑度: 249

物理化学的性質

沸点: 339.5 · 339.5±31.0 °C(Predicted)
比重(密度): 1.04 · 1.04±0.1 g/cm3(Predicted)
貯蔵温度: -20 °C, · -20°C, stored under nitrogen
酸解離定数(Pka): 12.33 · 12.33±0.40(Predicted)

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

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

P261, P264, P264+P265, P272, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

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