基本情報
- CAS
159749-28-7- 標準SMILES
CC(C)(C)OC(=O)N1CCC1C(=O)O- InChIKey
JWJVSDZKYYXDDN-UHFFFAOYSA-N- 分子式
- C9H15NO4
- 平均分子量
- 201.22 g/mol
- 単同位体質量
- 201.10010796
名称と識別子
- 優先名称
- 1-[(Tert-butoxy)carbonyl]azetidine-2-carboxylic acid
- IUPAC
- 1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carboxylic acid
- 英語名
- Azetidine-1,2-dicarboxylic acid 1-tert-butyl ester
- 分子式
- C9H15NO4
- 分子量
- 201.22
名称と別名
1-[(tert-butoxy)carbonyl]azetidine-2-carboxylic acid1-((tert-butoxy)carbonyl)azetidine-2-carboxylic acidRefChem:419114816-638-5159749-28-71-(tert-Butoxycarbonyl)azetidine-2-carboxylic acidAzetidine-1,2-dicarboxylic acid 1-tert-butyl esterN-Boc-Azetidine-2-carboxylic acid1-BOC-AZETIDINE-2-CARBOXYLIC ACIDMFCD018617561-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carboxylic Acid1-N-BOC-AZETIDINE-2-CARBOXYLIC ACID
名称をさらに表示
Boc-DL-Aze-OH1-Boc-L-azetidine-2-carboxylic acidN-Boc-RS-2-Azetidinecarboxylic acid1-Boc-Azetidine-2-carboxylic acid - [A8173]Azetidine-1,2-Carboxylic acid 1-tert-butyl ester
1-tert-butoxycarbonylazetidine-2-carboxylic acidPB142421-(tert-Butoxycarbonyl)azetidine-2-carboxylicacidBOC-AZETIDINE-2-CARBOXYLIC ACIDboc-l-azetidine-2-carboxylic acid(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carboxylic acidAzetidine-1,21,2-AZETIDINEDICARBOXYLIC ACID, 1-(1,1-DIMETHYLETHYL) ESTER
データベース識別子
- CAS
159749-28-7- PubChem CID
- 3623886
- DTXSID
DTXSID50394401- EC Number
- 816-638-5
物性
構造計算による物性
- XLogP
- 0.9
- 極性表面積
- 66.8 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 4
- 回転可能結合数
- 3
- 重原子数
- 14
- 形式電荷
- 0
- 複雑度
- 256
物理化学的性質
- 沸点
- 321 · 321.0±35.0 °C(Predicted)
- 比重(密度)
- 1.246 · 1.246±0.06 g/cm3(Predicted)
- 貯蔵温度
- 2 · 2-8°C
- 酸解離定数(Pka)
- 4.01 · 4.01±0.20(Predicted)
- 外見
- solid
- 色
- Pale yellow
- InChI
- InChI=1S/C9H15NO4/c1-9(2,3)14-8(13)10-5-4-6(10)7(11)12/h6H,4-5H2,1-3H3,(H,11,12)
- InChIKey
- JWJVSDZKYYXDDN-UHFFFAOYSA-N
- SMILES
- N1(C(OC(C)(C)C)=O)CCC1C(O)=O
化学的性質
化学的特性White powder
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Warning
H302 (66.7%): 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 3 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. 4 (66.7%)
安全データ
- wgk
- 3
- ridadr
- UN3077
- hs_code
- 29339900
- risk_code
- 36/37/38-50
- hazard_code
- Xi,N
- safety_code
- 26-36-61-24/25
化学と産業
応用分野
説明Azetidine-1,2-dicarboxylic acid 1-tert-butyl ester (ADCBT) is a pyrrolidinyl nicotinic acetylcholine receptor agonist. ADCBT has been shown to have affinity values for neuronal nicotinic acetylcholine receptors that are significantly higher than those of nicotine. It has been shown to be regioselective in the sense that it binds preferentially to the alpha4beta2 subtype of the nicotinic acetylcholine receptor, which is present in both peripheral and central neurons. It also has a high affinity for the acetylcholine binding site at the neuromuscular junction. ADCBT has been shown to have analgesic effects in animal studies.
上流・下流製品情報
上流原料
下流製品
サプライヤー100 社
陕西缔都新材料有限公司
関連反応
11 件
化合物ノート
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