tert-Butyl 4-sulfanylpiperidine-1-carboxylate

HCID 21906090

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基本情報

CAS: 134464-79-2
標準SMILES: CC(C)(C)OC(=O)N1CCC(S)CC1
InChIKey: USYCVFFWCMHPPG-UHFFFAOYSA-N
分子式: C10H19NO2S
平均分子量: 217.33 g/mol
単同位体質量: 217.11364985

名称と識別子

優先名称: tert-Butyl 4-sulfanylpiperidine-1-carboxylate
IUPAC: tert-butyl 4-sulfanylpiperidine-1-carboxylate
英語名: tert-butyl 4-mercaptopiperidine-1-carboxylate
分子式: C10H19NO2S
分子量: 217.33

名称と別名

134464-79-2TERT-BUTYL 4-SULFANYLPIPERIDINE-1-CARBOXYLATEDTXSID80619851RefChem:383647DTXCID30570605676-336-2tert-Butyl 4-mercaptopiperidine-1-carboxylate1-Boc-4-mercapto-piperidine1-N-Boc-4-MercaptopiperidineMFCD105660371-Boc-4-mercaptopiperidine1-Piperidinecarboxylic acid, 4-mercapto-, 1,1-dimethylethyl ester

名称をさらに表示

1-tert-Butoxycarbonylpiperidine-4-thioltert-Butyl 4-Mercaptopiperidin-1-carboxylatetert-butyl 4-mercapto-1-piperidinecarboxylate4-mercapto-1-Piperidinecarboxylic acid 1,1-dimethylethyl ester (9CI ACI)1-Piperidinecarboxylic acid, 4-mercapto-, 1,1-dimethylethyl ester (9CI, ACI)

4-Mercapto-piperidine-1-carboxylic acid tert-butyl ester1-Boc-piperidine-4-thiol1-Piperidi4-mercaptopiperidine-1-carboxylic acid tert-butyl estertert-Butyl4-mercaptopiperidine-1-carboxylateSCHEMBL1244691USYCVFFWCMHPPG-UHFFFAOYSA-NAKOS015949500

データベース識別子

CAS: 134464-79-2
PubChem CID: 21906090
DTXSID: DTXSID80619851
EC Number: 676-336-2

物性

構造計算による物性

XLogP: 2
極性表面積: 30.5 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: 2
重原子数: 14
形式電荷: 0
複雑度: 205

物理化学的性質

融点: 41 · 41-42°
沸点: 294.2 · 294.2±33.0 °C(Predicted)
比重(密度): 1.08 · 1.08±0.1 g/cm3(Predicted)
貯蔵温度: 2 · Storage temp. 2-8°C
酸解離定数(Pka): 10.52 · 10.52±0.20(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, P317, 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 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.