tert-Butyl 3-ethynylpiperidine-1-carboxylate

HCID 21963855

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 664362-16-7
標準SMILES: C#CC1CCCN(C(=O)OC(C)(C)C)C1
InChIKey: IJHRDEPFBAXIMW-UHFFFAOYSA-N
分子式: C12H19NO2
平均分子量: 209.28 g/mol
単同位体質量: 209.14157885

名称と識別子

優先名称: tert-Butyl 3-ethynylpiperidine-1-carboxylate
IUPAC: tert-butyl 3-ethynylpiperidine-1-carboxylate
英語名: 1-Piperidinecarboxylic acid, 3-ethynyl-, 1,1-dimethylethyl ester
分子式: C12H19NO2
分子量: 209.28

名称と別名

664362-16-7tert-butyl 3-ethynylpiperidine-1-carboxylateDTXSID10620879RefChem:383388DTXCID90571633875-448-01-Boc-3-Ethynylpiperidine1-Piperidinecarboxylic acid, 3-ethynyl-, 1,1-dimethylethyl esterMFCD10698159SCHEMBL192227IJHRDEPFBAXIMW-UHFFFAOYSA-N3-ETHYNYL-PIPERIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

名称をさらに表示

tert-Butyl 3-ethynyl-piperidin-1-carboxylate1-Piperidinecarboxylicacid,3-ethynyl-,1,1-dimethytert-Butyl 3-ethynylpiperidine-1-carboxylate - [B1855]3-Ethynylpiperidine-1-carboxylic acid tert-butyl ester3-Ethynyl-1-piperidinecarboxylicacid1,1-dimethylethylester3-ethynyl-1-Piperidinecarboxylic acid 1,1-dimethylethyl ester (9CI ACI)1-Piperidinecarboxylic acid, 3-ethynyl-, 1,1-dimethylethyl ester (9CI, ACI)

AKOS016003745CS-W003948PB13299SB13861SB13862DS-13114SY042117DB-073756

データベース識別子

CAS: 664362-16-7
PubChem CID: 21963855
DTXSID: DTXSID10620879
EC Number: 875-448-0

物性

構造計算による物性

XLogP: 2
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: 2
重原子数: 15
形式電荷: 0
複雑度: 282

物理化学的性質

沸点: 269.6 · 269.6±29.0 °C(Predicted)
比重(密度): 1.02 · 1.02
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): -2.37 · -2.37±0.40(Predicted)
InChI: InChI=1S/C12H19NO2/c1-5-10-7-6-8-13(9-10)11(14)15-12(2,3)4/h1,10H,6-9H2,2-4H3
InChIKey: IJHRDEPFBAXIMW-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCCC(C#C)C1

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.