3-N-BOC-アミノピペリジン

3-(Boc-amino)piperidine

HCID 4233041CAS 172603-05-3

部分構造検索類似構造を探す

基本情報

標準SMILES: CC(C)(C)OC(=O)NC1CCCNC1
InChIKey: WUOQXNWMYLFAHT-UHFFFAOYSA-N
分子式: C10H20N2O2
平均分子量: 200.28 g/mol
単同位体質量: 200.15247789

名称と識別子

優先名称: 3-(Boc-amino)piperidine
IUPAC: tert-butyl N-piperidin-3-ylcarbamate
現地名: 3-N-BOC-アミノピペリジン
英語名: 3-N-Boc-aminopiperidine
分子式: C10H20N2O2
分子量: 200.28

名称と別名

3-(boc-amino)piperidineRefChem:494340676-009-4172603-05-33-Boc-aminopiperidine3-N-Boc-aminopiperidinetert-butyl piperidin-3-ylcarbamatetert-butyl N-(piperidin-3-yl)carbamateTert-butyl N-(3-piperidyl)carbamate3-N-Boc-amino piperidine3-(N-Boc-amino)piperidinetert-butyl N-piperidin-3-ylcarbamate

名称をさらに表示

3-N-BOC-アミノピペリジン3-TERT-ブトキシカルボニルアミノピペリジン3-BOC-アミノピペリジン3-(BOC-アミノ)ピペリジンN-(3-piperidinyL3-N-Boc-aMinopiperidAlogliptin Impurity 523-(Boc-amino)piperidine,97%(+/-)-3-N-BOC-AMINO-PIPERIDINE3-AMINOPIPERIDINE, 3-BOC PROTECTED3-Aminopiperidine,3-BOCprotected97%

piperidin-3-yl-carbamic acid tert-butyl ester3-(tert-butoxycarbonylamino)piperidinetert-butyl n-(3-piperidinyl)carbamateMFCD038399413-(N-Boc-amino) piperidineCARBAMIC ACID, 3-PIPERIDINYL-, 1,1-DIMETHYLETHYL ESTER3-tert-butoxycarbonylaminopiperidineN-3-Piperidinylcarbamic Acid 1,1-Dimethylethyl Ester

データベース識別子

CAS: 172603-05-3
PubChem CID: 4233041
DTXSID: DTXSID50401088
UNII: B29HA4XG3X
EC Number: 676-009-4
Nikkaji: J2.494.121C

物性

構造計算による物性

XLogP: 1.1
極性表面積: 50.4 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 14
形式電荷: 0
複雑度: 199

物理化学的性質

融点: 102 · 102-108°C
沸点: 304.8 · 304.8±31.0 °C(Predicted)
比重(密度): 1.02 · 1.02±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
溶解性: DMSO、メタノール
外見: 結晶性粉末
酸解離定数(Pka): 12.37 · 12.37±0.20(Predicted)
色: 白い
InChI: InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-8-5-4-6-11-7-8/h8,11H,4-7H2,1-3H3,(H,12,13)
InChIKey: WUOQXNWMYLFAHT-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)NC1CCCNC1
CAS データベース: 172603 · 172603-05-3(CAS DataBase Reference)

化学的性質

化学的特性White powder

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (98%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (98%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H400 (79.6%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (98%)；STOT SE 3 (98%)；Aquatic Acute 1 (79.6%)

安全データ

wgk: 3
ridadr: UN 3077 9 / PGIII
hs_code: 29333990
risk_code: 36/37/38-50/53
hazard_code: Xi,N
safety_code: 26-36/37/39-61-60
hazard_class: IRRITANT
Hazard Classifications: Aquatic Acute 1Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用N-3-Piperidinylcarbamic Acid 1,1-Dimethylethyl Ester is used in the synthesis of highly selective spleen tyrosine kinase inhibitors. Also used in the synthesis of a potent NHE1 inhibitor displaying cardioprotective effects.