tert-Butyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate

HCID 21021901

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基本情報

CAS: 180975-66-0
標準SMILES: C[C@@H]1CNC[C@H](C)N1C(=O)OC(C)(C)C
InChIKey: RBOGBIZGALIITO-DTORHVGOSA-N
分子式: C11H22N2O2
平均分子量: 214.3 g/mol
単同位体質量: 214.16812795

名称と識別子

優先名称: tert-Butyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate
IUPAC: tert-butyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate
英語名: tert-butyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate
分子式: C11H22N2O2
分子量: 214.31

名称と別名

180975-66-0TERT-BUTYL (2R,6S)-2,6-DIMETHYLPIPERAZINE-1-CARBOXYLATEDTXSID00610229RefChem:382962DTXCID70560984852-484-5cis-1-boc-2,6-dimethylpiperazine(2R,6S)-tert-Butyl 2,6-dimethylpiperazine-1-carboxylatetert-butyl cis-2,6-dimethylpiperazine-1-carboxylateMFCD09265026(2R,6S)-rel-tert-Butyl 2,6-dimethylpiperazine-1-carboxylatetert-butyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate

名称をさらに表示

1-Boc-(2S,6R)-2,6-diMethylpiperazinecis-tert-Butyl 2,6-dimethylpiperazine-1-carboxylaterel-(2R,6S)-tert-Butyl 2,6-dimethylpiperazine-1-carboxylatetert-butyl Rel-(2r,6s)-2,6-dimethylpiperazine-1-carboxylate

1-PIPERAZINECARBOXYLIC ACID, 2,6-DIMETHYL-, 1,1-DIMETHYLETHYL ESTER, (2R,6S)-REL-(2S,6R)-TERT-BUTYL 2,6-DIMETHYLPIPERAZINE-1-CARBOXYLATE2599117-03-8SCHEMBL1703974RBOGBIZGALIITO-DTORHVGOSA-Ncis-N-Boc-2,6-dimethyl-piperazineAKOS016004055CS-W004420

データベース識別子

CAS: 180975-66-0
PubChem CID: 21021901
DTXSID: DTXSID00610229
EC Number: 852-484-5

物性

構造計算による物性

XLogP: 1.3
極性表面積: 41.6 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: 2
重原子数: 15
形式電荷: 0
複雑度: 225

物理化学的性質

沸点: 279.7 · 279.7±15.0 °C(Predicted)
比重(密度): 0.97 · 0.970±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C(protect from light)
酸解離定数(Pka): 8.53 · 8.53±0.60(Predicted)
InChI: InChI=1/C11H22N2O2/c1-8-6-12-7-9(2)13(8)10(14)15-11(3,4)5/h8-9,12H,6-7H2,1-5H3/t8-,9+
InChIKey: RBOGBIZGALIITO-DTORHVGONA-N
SMILES: N1(C(OC(C)(C)C)=O)[C@@H](C)CNC[C@H]1C |&1:8,13,r|

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, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.