4-アセチルピペリジン-1-カルボン酸TERT-ブチル

4-Acetyl-piperidine-1-carboxylic acid tert-butyl ester

HCID 10987983

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 206989-61-9
標準SMILES: CC(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: HNVBBNZWMSTMAZ-UHFFFAOYSA-N
分子式: C12H21NO3
平均分子量: 227.3 g/mol
単同位体質量: 227.15214353

名称と識別子

優先名称: 4-Acetyl-piperidine-1-carboxylic acid tert-butyl ester
IUPAC: tert-butyl 4-acetylpiperidine-1-carboxylate
現地名: 4-アセチルピペリジン-1-カルボン酸TERT-ブチル
英語名: 4-Acetyl-piperidine-1-carboxylic acid tert-butyl ester
分子式: C12H21NO3
分子量: 227.3

名称と別名

4-Acetyl-Piperidine-1-Carboxylic Acid Tert-Butyl Ester1-PIPERIDINECARBOXYLIC ACID, 4-ACETYL-, 1,1-DIMETHYLETHYL ESTERRefChem:517337696-477-3206989-61-9Tert-butyl 4-acetylpiperidine-1-carboxylateN-Boc-4-acetylpiperidine1-Boc-4-acetylpiperidineMFCD084376551-N-BOC-4-ACETYLPIPERIDINEN-Boc-4-acetyl piperidineN-Boc-4-Acetypiperidine

名称をさらに表示

4-アセチルピペリジン-1-カルボン酸TERT-ブチルN-BOC-4-アセチルピペリジン1-Boc-4-acetyLZanubrutinib Impurity 6Zanubrutinib impurity-221-BOC-4-ACETYL-PIPERIDINE-N-Boc-4-Acetylpiperidine1-BOC-ESTER4-ACETYL-PIPERIDINE

PB12523tert-butyl4-acetylpiperidine-1-carboxylate1,1-dimethylethyl 4-acetyl-1-piperidinecarboxylate4-acetylpiperidine-1-carboxylic acid tert-butyl esterN-Boc-4AM20090165tert-butyl 4-ethanoylpiperidine-1-carboxylateN-Boc-4-Acetyl-piperidine

データベース識別子

CAS: 206989-61-9
PubChem CID: 10987983
DTXSID: DTXSID30450938
EC Number: 696-477-3
Nikkaji: J1.531.828G

物性

構造計算による物性

XLogP: 1.3
極性表面積: 46.6 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 16
形式電荷: 0
複雑度: 272

物理化学的性質

沸点: 312.4 · 312.4±35.0 °C(Predicted)
比重(密度): 1.052 · 1.052±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
酸解離定数(Pka): -2.23 · -2.23±0.40(Predicted)
外見: solid
InChI: InChI=1S/C12H21NO3/c1-9(14)10-5-7-13(8-6-10)11(15)16-12(2,3)4/h10H,5-8H2,1-4H3
InChIKey: HNVBBNZWMSTMAZ-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCC(C(C)=O)CC1

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (75%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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)

Aggregated GHS information provided per 4 reports by companies from 2 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. 3 (75%)

安全データ

ridadr: UN 2811 6.1 / PGIII
hs_code: 2933399990
risk_code: 25
hazard_code: T
safety_code: 45
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 3 Oral
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects