CAS 169447-70-5 tert-Butyl (2S)-2-methylpiperazine-1-carboxylate (HCID 10081508)

基本情報

CAS: 169447-70-5
標準SMILES: C[C@H]1CNCCN1C(=O)OC(C)(C)C
InChIKey: DATRVIMZZZVHMP-QMMMGPOBSA-N
分子式: C10H20N2O2
平均分子量: 200.28 g/mol
単同位体質量: 200.15247789

名称と識別子

優先名称: tert-Butyl (2S)-2-methylpiperazine-1-carboxylate
IUPAC: tert-butyl (2S)-2-methylpiperazine-1-carboxylate
現地名: (S)-1-(tert-ブトキシカルボニル)-2-メチルピペラジン
英語名: (S)-1-N-Boc-2-methylpiperazine
分子式: C10H20N2O2
分子量: 200.28

名称と別名

169447-70-5Tert-butyl (2S)-2-methylpiperazine-1-carboxylateDTXSID804352901,1-Dimethylethyl (2S)-2-methyl-1-piperazinecarboxylateRefChem:891734DTXCID20386116629-890-4(S)-1-N-Boc-2-Methylpiperazine(S)-1-Boc-2-methylpiperazine(S)-1-BOC-2-METHYL-PIPERAZINE(S)-tert-butyl 2-methylpiperazine-1-carboxylateMFCD01862121

名称をさらに表示

(S)-1-(tert-ブトキシカルボニル)-2-メチルピペラジン(S)-1-Boc-2-メチルピペラジン(S)-2-メチル-1-ピペラジンカルボン酸 tert-ブチル(S)-1-N-BOC-2-メチルピペラジン(S)-N-BOC-2-メチルピペラジン(R)-TERT-BUTYL 2-METHYLPIPERAZINE-1-CARBOXYLATE(S)-1-Boc-2-methl-piperazine(S)-N-Boc-2-methylpiperazine(R)-2-METHYL-1-BOC-PIPERAZINE1-Boc-2-(S)-Methyl Piperazine(S)-N1-BOC-2-METHYLPIPERAZINE

S-1-N-Boc-2-methylpiperazine1-PIPERAZINECARBOXYLIC ACID, 2-METHYL-, 1,1-DIMETHYLETHYL ESTER, (2S)-EN300-159795(S)-1-(tert-Butoxycarbonyl)-2-methylpiperazine(S)-1-N-Boc-2-methyl piperazine(R)-1-N-Boc-2-methylpiperazineEVZ55R4KPMtert-butyl (S)-2-methylpiperazine-1-carboxylate

データベース識別子

CAS: 169447-70-5
PubChem CID: 10081508
DTXSID: DTXSID80435290
UNII: EVZ55R4KPM
EC Number: 629-890-4
Nikkaji: J674.086C

物性

構造計算による物性

XLogP: 0.9
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: 14
形式電荷: 0
複雑度: 211

物理化学的性質

融点: 43 to · 43.0 to 47.0 °C
沸点: 268.7 · 268.7±15.0 °C(Predicted)
比重(密度): 0.997 · 0.997±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): 8.49 · 8.49±0.40(Predicted)
色: White to Almost white
InChI: InChI=1S/C10H20N2O2/c1-8-7-11-5-6-12(8)9(13)14-10(2,3)4/h8,11H,5-7H2,1-4H3/t8-/m0/s1
InChIKey: DATRVIMZZZVHMP-QMMMGPOBSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCNC[C@@H]1C
CAS データベース: 169447 · 169447-70-5(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (13.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (13.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (11.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H411 (86.7%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 45 reports by companies from 8 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 (13.3%)；Eye Irrit. 2 (13.3%)；STOT SE 3 (11.1%)；Aquatic Chronic 2 (86.7%)

安全データ

ridadr: UN3077
hs_code: 2933599590

化学と産業

応用分野

使用(S)-1-N-Boc-2-methylpiperazine is used in the preparation of pyrazolo[3,4-b]pyridine dual pharmacophores as PDE4-muscarinic antagonists.

上流・下流製品情報

上流原料

(S)-1-(tert-ブトキシカルボニル)-2-メチルピペラジン