CAS 123855-51-6 Tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate (HCID 2764081)

名称と識別子

優先名称: Tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate
IUPAC: tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate
現地名: 1-(tert-ブトキシカルボニル)-4-ピペリジンメタノール
英語名: N-Boc-4-piperidinemethanol
分子式: C11H21NO3
分子量: 215.29

名称と別名

tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylateRefChem:893869639-271-0N-Boc-4-piperidinemethanol123855-51-61-Boc-4-piperidinemethanolMFCD020944881-N-Boc-4-hydroxymethyl-piperidineN-Boc-4-piperidinmethanolN-tert-Butyloxycarbonyl-4-piperidinemethanol1-PIPERIDINECARBOXYLIC ACID, 4-(HYDROXYMETHYL)-, 1,1-DIMETHYLETHYL ESTERtert-Butyl 4-(hydroxymethyl)-1-piperidinecarboxylate

名称をさらに表示

1-(tert-ブトキシカルボニル)-4-ピペリジンメタノールN-(tert-ブトキシカルボニル)-4-(ヒドロキシメチル)ピペリジン1-(tert-ブトキシカルボニル)-4-(ヒドロキシメチル)ピペリジン1-Boc-4-(ヒドロキシメチル)ピペリジン1-Boc-4-ピペリジンメタノール1-BOC-4-ヒドロキシメチルピペリジンN-(T-ブトキシカルボニル)-4-ピペリジンメタノール4-(ヒドロキシメチル)テトラヒドロ-1(2H)-ピリジンカルボン酸TERT-ブチルN-BOC-4-ピペリジンメタノールN-BOC-piperidine-4-methanolBOC-PIC(4)-OLBUTTPARK 75\50-52N-Boc-4-piperidineMeBoc-4-Piperidine methanolN-BOC-piperidin-4-MethanolBOC-ISONICOT(HEXAHYDRO)-OL

1-(tert-Butoxycarbonyl)-4-piperidinemethanolN-(tert-Butoxycarbonyl)-4-piperidinemethanol1-(tert-Butoxycarbonyl)-4-(hydroxymethyl)piperidine4-hydroxymethyl-piperidine-1-carboxylic acid tert-butyl estertert-butyl 4-(hydroxymethyl)piperidinecarboxylaten-boc-4-hydroxymethylpiperidine1-boc-4-hydroxymethyl-piperidinel-boc-piperidine-4-methanol

データベース識別子

CAS: 123855-51-6
PubChem CID: 2764081
DTXSID: DTXSID70377291
ChEMBL: CHEMBL4911781
EC Number: 639-271-0
Nikkaji: J3.014.454F

物性

構造計算による物性

XLogP: 1.2
極性表面積: 49.8 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: 3
重原子数: 15
形式電荷: 0
複雑度: 214

物理化学的性質

融点: 78 · 78-82 °C (lit.)
沸点: 308 · 308.0±15.0 °C(Predicted)
比重(密度): 1.059 · 1.059±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: soluble in Methanol
酸解離定数(Pka): 14.94 · 14.94±0.10(Predicted)
外見: 粉
色: 白から茶色
InChI: InChI=1S/C11H21NO3/c1-11(2,3)15-10(14)12-6-4-9(8-13)5-7-12/h9,13H,4-8H2,1-3H3
InChIKey: CTEDVGRUGMPBHE-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCC(CO)CC1
CAS データベース: 123855 · 123855-51-6(CAS DataBase Reference)

化学的性質

化学的特性White to light brown solid

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 20% (1 of 5) of reports.

Warning

H315 (80%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (80%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (80%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 5 reports by companies.；There are 4 notifications provided by 4 of 5 reports by companies with hazard statement code(s).；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 (80%)；Eye Irrit. 2A (80%)；STOT SE 3 (80%)

安全データ

wgk: 3
hs_code: 29339900
hazard_code: Xi
safety_code: 24/25
hazard_class: IRRITANT
ストレージクラス: 13 - Non Combustible Solids

化学と産業

応用分野 · 3 件

用途有機合成原料。

使用N-Boc-4-piperidinemethanol is an important piperidine derivative, which can be used in organic synthesis and pharmaceutical intermediates, It may be used to synthesize:methyl 5-methoxy-4-(1-methylpiperidin-4-ylmethoxy)-2-nitrobenzoateN-Boc-4-piperidinecarboxaldehyde[1-(tert-butoxycarbonyl)piperidin-4-yl]methyl methanesulfonateInvolved in the synthesis of bradycardic agents.

一般的な説明N-Boc-4-piperidinemethanol contains a tert-butyloxycarbonyl (t-BOC)-protecting group. It can be synthesized from 4-piperidinemethanol via reaction with di-tert-butyldicarbonate.