(3R)-1-BOC-3-メチルピペラジン

(R)-1-Boc-3-methylpiperazine

HCID 2756811CAS 163765-44-4

部分構造検索類似構造を探す

基本情報

標準SMILES: C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1
InChIKey: FMLPQHJYUZTHQS-MRVPVSSYSA-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: (R)-1-Boc-3-methylpiperazine
IUPAC: tert-butyl (3R)-3-methylpiperazine-1-carboxylate
現地名: (3R)-1-BOC-3-メチルピペラジン
英語名: (R)-1-Boc-3-methylpiperazine
分子式: C10H20N2O2
分子量: 200.28

名称と別名

(R)-1-Boc-3-methylpiperazineRefChem:407122627-658-7163765-44-4(R)-4-N-Boc-2-methylpiperazinetert-butyl (3R)-3-methylpiperazine-1-carboxylate(R)-4-Boc-2-methylpiperazine(r)-1-boc-3-methyl-piperazine(r)-4-n-boc-2-methyl-piperazine(r)-tert-butyl 3-methylpiperazine-1-carboxylateMFCD02683205TERT-BUTYL (R)-3-METHYLPIPERAZINE-1-CARBOXYLATE

名称をさらに表示

(3R)-1-BOC-3-メチルピペラジン(R)-4-N-BOC-2-メチルピペラジン(R)-1-BOC-3-メチルピペラジンCAS:163765-44-4(R)-4-Boc-2-Methylpi(R)-N-BOC-2-METHYLPIPERAZINE(R)-N4-BOC-2-METHYLPIPERAZINE

1-PIPERAZINECARBOXYLIC ACID, 3-METHYL-, 1,1-DIMETHYLETHYL ESTER, (3R)-(r)-3-methyl-piperazine-1-carboxylic acid tert-butyl ester1,1-dimethylethyl (3R)-3-methyl-1-piperazinecarboxylate(3r)-1-boc-3-methylpiperazine(R)-4-Boc-2-methyl piperazine2BDT5MCJ7CSCHEMBL105348orb2940201

データベース識別子

CAS: 163765-44-4
PubChem CID: 2756811
DTXSID: DTXSID70373556
UNII: 2BDT5MCJ7C
EC Number: 627-658-7
Nikkaji: J2.822.173H

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: 40 · 40-45 °C
沸点: 268.7 · 268.7±15.0 °C(Predicted)
比重(密度): 0.997 · 0.997±0.06 g/cm3(Predicted)
闪点: 223 °F · 223 °F
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
酸解離定数(Pka): 8.52 · 8.52±0.40(Predicted)
外見: 結晶性粉末
色: 白い
InChI: InChI=1S/C10H20N2O2/c1-8-7-12(6-5-11-8)9(13)14-10(2,3)4/h8,11H,5-7H2,1-4H3/t8-/m1/s1
InChIKey: FMLPQHJYUZTHQS-MRVPVSSYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCN[C@H](C)C1
CAS データベース: 163765 · 163765-44-4(CAS DataBase Reference)

化学的性質

化学的特性White solid

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (86%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (14%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (98%): 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, P305+P354+P338, P317, 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 50 reports by companies from 10 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 Dam. 1 (86%)；Eye Irrit. 2 (14%)；STOT SE 3 (98%)

安全データ

F: 10-34
wgk: 3
hs_code: 29335990
risk_code: 37/38-41-36/37/38
hazard_code: Xi
safety_code: 26-39-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

用途有機合成原料。

使用(R)-4-Boc-2-methylpiperazine is a reagent used in organic synthesis. Used in the synthesis of orally bioavailable inhibitors of 11-β-hydroxysteroid. (R)-4-Boc-2-methylpiperazine is a biochemical reagent that can be used as a biological material or organic compound for life science related research.