基本情報
- CAS
129799-08-2- 標準SMILES
COC(=O)C1CN(C(=O)OC(C)(C)C)CCN1- InChIKey
QUKAHFCVKNRRBU-UHFFFAOYSA-N- 分子式
- C11H20N2O4
- 平均分子量
- 244.29 g/mol
- 単同位体質量
- 244.14230712
名称と識別子
- 優先名称
- 1-tert-Butyl 3-methyl piperazine-1,3-dicarboxylate
- IUPAC
- 1-O-tert-butyl 3-O-methyl piperazine-1,3-dicarboxylate
- 現地名
- N-4-BOC-2-ピペラジンカルボン酸メチルエステル
- 英語名
- Methyl 4-Boc-piperazine-2-carboxylate
- 分子式
- C11H20N2O4
- 分子量
- 244.29
名称と別名
129799-08-21-tert-butyl 3-methyl piperazine-1,3-dicarboxylateDTXSID80373562RefChem:235343DTXCID80324594672-492-0Methyl 4-Boc-piperazine-2-carboxylateN-4-Boc-2-piperazinecarboxylic acid methyl ester1-N-BOC-PIPERAZINE-3-CARBOXYLIC ACID METHYL ESTER1,3-Piperazinedicarboxylic acid, 1-(1,1-dimethylethyl) 3-methyl esterMFCD016324651-O-tert-butyl 3-O-methyl piperazine-1,3-dicarboxylate
名称をさらに表示
N-4-BOC-2-ピペラジンカルボン酸メチルエステル4-BOC-ピペラジン-2-カルボン酸メチルMETHYL 4N-BOC-PIPERAZINE-2-CARBOXYLATEMethyl (±)-4-Boc-piperazine-2-carboxylate1-Boc-piperazine-3-carboxylic acid Methyl ester4N-BOC-PIPERAZINE-2-CARBOXYLIC ACID METHYL ESTER4-Boc-2-Piperazinecarboxylic acid methyl ester1-TERT-BUTYL-3-METHYL-PIPERAZINE-1,3-DICARBOXYLATE4-N-BOC-PIPERAZINE-2-CRBOXYLIC ACID METHYL ESTER-HCl
Piperazine-1,3-dicarboxylic acid 1-tert-butyl ester 3-methyl ester1-(tert-butyl) 3-methyl piperazine-1,3-dicarboxylateMethyl ( inverted exclamation markA)-4-Boc-piperazine-2-carboxylatetert-butyl 3-(methoxycarbonyl)piperazinecarboxylate1-tert-butyl 3-methyl 1,3-piperazinedicarboxylateTert-butyl Methyl Piperazine-1,3-dicarboxylateO1-tert-butyl O3-methyl piperazine-1,3-dicarboxylateSCHEMBL1350453
データベース識別子
- CAS
129799-08-2- PubChem CID
- 2756819
- DTXSID
DTXSID80373562- EC Number
- 672-492-0
物性
構造計算による物性
- XLogP
- 0.4
- 極性表面積
- 67.9 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 5
- 回転可能結合数
- 4
- 重原子数
- 17
- 形式電荷
- 0
- 複雑度
- 298
物理化学的性質
- 融点
- 159 · 159-160 °C
- 沸点
- 321.3 · 321.3±37.0 °C(Predicted)
- 比重(密度)
- 1.118 · 1.118±0.06 g/cm3(Predicted)
- 貯蔵温度
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- 溶解性
- ジメチルスルホキシドに可溶。
- 酸解離定数(Pka)
- 6.45 · 6.45±0.40(Predicted)
- InChI
- InChI=1S/C11H20N2O4/c1-11(2,3)17-10(15)13-6-5-12-8(7-13)9(14)16-4/h8,12H,5-7H2,1-4H3
- InChIKey
- QUKAHFCVKNRRBU-UHFFFAOYSA-N
- SMILES
- N1(C(OC(C)(C)C)=O)CCNC(C(OC)=O)C1
- CAS データベース
- 129799 · 129799-08-2(CAS DataBase Reference)
安全と法規制
GHS分類
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 6 reports by companies from 3 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
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)
安全データ
- hs_code
- 2933599590
- risk_code
- 36/37/38
- safety_code
- 26-36/37/39
化学と産業
応用分野
使用It is used as pharmaceutical intermediate.
上流・下流製品情報
上流原料
関連反応
19 件
化合物ノート
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