CAS 370069-31-1 tert-Butyl 2-(aminomethyl)piperidine-1-carboxylate (HCID 2756482)

基本情報

CAS: 370069-31-1
標準SMILES: CC(C)(C)OC(=O)N1CCCCC1CN
InChIKey: PTVRCUVHYMGECC-UHFFFAOYSA-N
分子式: C11H22N2O2
平均分子量: 214.3 g/mol
単同位体質量: 214.16812794

名称と識別子

優先名称: tert-Butyl 2-(aminomethyl)piperidine-1-carboxylate
IUPAC: tert-butyl 2-(aminomethyl)piperidine-1-carboxylate
現地名: 2-(アミノメチル)-1-tert-ブトキシカルボニルピペリジン
英語名: 2-(Aminomethyl)-1-Boc-piperidine
分子式: C11H22N2O2
分子量: 214.3

名称と別名

370069-31-1tert-butyl 2-(aminomethyl)piperidine-1-carboxylateDTXSID40373386RefChem:383168DTXCID80324418625-022-31-boc-2-(aminomethyl)piperidine1-Boc-2-aminomethyl-piperidine1-boc-2-aminomethylpiperidine2-(Aminomethyl)-1-N-Boc-piperidine2-(Aminomethyl)-1-Boc-piperidine2-Aminomethyl-piperidine-1-carboxylic acid tert-butyl ester

名称をさらに表示

2-(アミノメチル)-1-tert-ブトキシカルボニルピペリジン2-(アミノメチル)-1-Boc-ピペリジン2-(アミノメチル)-1-ピペリジンカルボン酸 tert-ブチル2-(アミノメチル)ピペリジン-1-カルボン酸TERT-ブチル2-(アミノメチル)-1-N-BOC-ピペリジン1-BOC-2-AMINOMETHYL PIPERIDINETIMTEC-BB SBB0113031-Boc-2-aMinoMethylpiperdineN-BOC-2-AMINOMETHYLPIPERIDINE1-N-BOC-2-(AMINOMETHYL)PIPERIDINE1-Boc-2-aminomethylpiperidine 95%2-Aminomethyl-1-Boc-piperidine,95%

MFCD013177911-PIPERIDINECARBOXYLIC ACID, 2-(AMINOMETHYL)-, 1,1-DIMETHYLETHYL ESTER2-Aminomethyl-1-Boc-piperidine1-boc-2-(aminomethyl)-piperidinetert-butyl 2-(aminomethyl)piperidinecarboxylateHMS1704B131-Piperidinecarboxylicacid, 2-(aminomethyl)-, 1,1-dimethylethyl esterracemic 2-(aminomethyl)-1-N-boc-piperidine

データベース識別子

CAS: 370069-31-1
PubChem CID: 2756482
DTXSID: DTXSID40373386
EC Number: 625-022-3
Nikkaji: J2.094.350E

物性

構造計算による物性

XLogP: 1.1
極性表面積: 55.6 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: 223

物理化学的性質

沸点: 299.4 · 299.4±13.0 °C(Predicted)
比重(密度): 1.0124 g/mL · 1.0124 g/mL at 25 °C
屈折率: 20 · n20/D 1.4745
闪点: 110 °C · 110 °C
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
溶解性: DMSOに可溶。
外見: liquid
酸解離定数(Pka): 10.32 · 10.32±0.29(Predicted)
InChI: InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-7-5-4-6-9(13)8-12/h9H,4-8,12H2,1-3H3
InChIKey: PTVRCUVHYMGECC-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCCCC1CN
CAS データベース: 370069 · 370069-31-1(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 · 4 件

Warning

H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (97.7%)

安全データ

wgk: 3
ridadr: UN 3082 9/PG 3
hs_code: 29242990
risk_code: 22-36/37/38-50
消防法: 危-4-3-III
hazard_code: Xn,N
safety_code: 26-61
hazard_class: 9
Hazard Classifications: Acute Tox. 4 OralAquatic Acute 1Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野

使用Reactant for synthesis of:TRPV1 antagonistsCHK1 inhibitorsp38a MAP kinase inhibitorsCarbamoylphosphonatesMacrolactams via carbonylation/intramolecular amidationIntramolecular transamidation