基本情報
- CAS
1171080-45-7- 標準SMILES
O=C(O)C(=O)O.O=C(OCc1ccccc1)[C@@H]1CC[C@@H](NOCc2ccccc2)CN1- InChIKey
AMOSSTKBTVKFNW-VOMIJIAVSA-N- 分子式
- C22H26N2O7
- 平均分子量
- 430.5 g/mol
- 単同位体質量
- 430.17400117
名称と識別子
- 優先名称
- Benzyl (2S,5R)-5-((benzyloxy)amino)piperidine-2-carboxylate oxalate
- IUPAC
- benzyl (2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxylate;oxalic acid
- 英語名
- Benzyl (2S,5R)-5-[(benzyloxy)amino]piperidine-2-carboxylate ethanedioate
- 分子式
- C22H26N2O7
- 分子量
- 430.46
名称と別名
2-Piperidinecarboxylic acid, 5-[(phenylmethoxy)amino]-, phenylmethyl ester, (2S,5R)-, ethanedioate (1:1)BENZYL (2S,5R)-5-((BENZYLOXY)AMINO)PIPERIDINE-2-CARBOXYLATE OXALATE2-Piperidinecarboxylic acid, 5-((phenylmethoxy)amino)-, phenylmethyl ester, (2S,5R)-, ethanedioate (1:1)RefChem:566529810-636-81171080-45-7(2S,5R)-Benzyl 5-((benzyloxy)amino)piperidine-2-carboxylate oxalateMFCD29472311benzyl (2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxylate;oxalic acidbenzyl (2S,5R)-5-[(benzyloxy)amino]piperidine-2-carboxylate ethanedioate(2S,5R)-5-benzyloxyaminopiperidin-2-carboxylic acid benzyl ester oxalic acid saltSCHEMBL15309424
名称をさらに表示
Avibatan intermediateDifethialone Impurity 3Avibactam Intermediate 3(2S,5R)-5-[(benzyloxy)amino]piperidine-2-carboxylic acid ben...benzyl(2S,5R)-5-((benzyloxy)amino)piperdine-2-carboxylate oxalatebenzyl(2S,5R)-5-((benzyloxy)amino)piperidine-2-carboxylateoxalate(2S, 5R) -5-[(benzoxy) amino] piperidine-2-benzyl carboxylate, edioate
物性
構造計算による物性
- 極性表面積
- 134 Ų
- 水素結合供与体数
- 4
- 水素結合受容体数
- 9
- 回転可能結合数
- 9
- 重原子数
- 31
- 形式電荷
- 0
- 複雑度
- 464
物理化学的性質
- 貯蔵温度
- Inert atmosphere,Room Temperature
- InChIKey
- AMOSSTKBTVKFNW-DSCXOBNPNA-N
- SMILES
- C(=O)(O)C(=O)O.C([C@H]1NC[C@H](NOCC2C=CC=CC=2)CC1)(=O)OCC1C=CC=CC=1 |&1:7,10,r|
安全と法規制
GHS分類
GHS Classification
Danger
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H411 (25%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P264+P265, P273, P280, P305+P354+P338, P317, P391, 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.；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
Regulatory InformationStatus: Active Update: 24-01-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/18945
Hazard Classes and CategoriesEye Dam. 1 (100%)；Aquatic Chronic 2 (25%)
法規制情報
Regulatory InformationStatus: Active Update: 24-01-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/18945
安全データ
- 注意喚起語
- 危険
- 危険有害性情報
- コード 危険有害性情報 危険有害性クラス 区分 注意喚起語 シンボル P コード H225
化学と産業
応用分野
使用(2S,5R)-Benzyl 5-((benzyloxy)amino)piperidine-2-carboxylate Oxalate is used as a reactant in the synthesis of Avibactam.
上流・下流製品情報
上流原料
下流製品
サプライヤー80 社
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
関連反応
11 件
化合物ノート
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