CAS 158407-04-6 tert-Butyl 4-(bromomethyl)piperidine-1-carboxylate (HCID 15512811)

基本情報

CAS: 158407-04-6
標準SMILES: CC(C)(C)OC(=O)N1CCC(CBr)CC1
InChIKey: YGJXBTRLYHCWGD-UHFFFAOYSA-N
分子式: C11H20BrNO2
平均分子量: 278.19 g/mol
単同位体質量: 277.06774098

名称と識別子

優先名称: tert-Butyl 4-(bromomethyl)piperidine-1-carboxylate
IUPAC: tert-butyl 4-(bromomethyl)piperidine-1-carboxylate
英語名: 4-Bromomethypiperidine-1-carboxylic acid tert-butyl ester
分子式: C11H20BrNO2
分子量: 278.19

名称と別名

158407-04-6tert-Butyl 4-(bromomethyl)piperidine-1-carboxylateDTXSID40573521RefChem:383538DTXCID20524293808-755-51-Boc-4-bromomethylpiperidine4-Bromomethyl-piperidine-1-carboxylic acid tert-butyl esterN-Boc-4-Bromomethyl-piperidineMFCD041155381-PIPERIDINECARBOXYLIC ACID, 4-(BROMOMETHYL)-, 1,1-DIMETHYLETHYL ESTERtert-butyl4-(bromomethyl)piperidine-1-carboxylate

名称をさらに表示

CAS:158407-04-61-Boc-4-BromomethyL1-Boc-4-broMoMethylpiperi...1-Boc-4-(bromoMmethyl)piperidine4-Bromomethyl-1-(tert-butoxycarbonyl)piperidine

AS-181311-Boc-4-(bromomethyl)piperidine1-N-BOC-4-BROMOMETHYLPIPERIDINESCHEMBL8206N-Boc 4-bromomethyl piperidineorb3175530N-Boc-4-(bromomethyl)piperidine4-Bromomethylpiperidine-1-carboxylic acid tert-butyl ester

データベース識別子

CAS: 158407-04-6
PubChem CID: 15512811
DTXSID: DTXSID40573521
EC Number: 808-755-5

物性

構造計算による物性

XLogP: 2.6
極性表面積: 29.5 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 3
重原子数: 15
形式電荷: 0
複雑度: 217

物理化学的性質

沸点: 318.3 · 318.3±15.0 °C(Predicted)
比重(密度): 1.27 · 1.270±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: solid
酸解離定数(Pka): -1.91 · -1.91±0.40(Predicted)
InChI: InChI=1S/C11H20BrNO2/c1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13/h9H,4-8H2,1-3H3
InChIKey: YGJXBTRLYHCWGD-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCC(CBr)CC1

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

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

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

Aggregated GHS information provided per 44 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.