tert-butyl (3S)-3-methylpiperazine-1-carboxylate

• ChemBase编号: 77673
• 分子式: C10H20N2O2
• 平均质量: 200.278
• 单一同位素质量: 200.15247789
• SMILES: N1(C(=O)OC(C)(C)C)CCN[C@H](C1)C
• Canonical SMILES: C[C@@H]1NCCN(C1)C(=O)OC(C)(C)C
• 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-/m0/s1
• InChIKey: FMLPQHJYUZTHQS-QMMMGPOBSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (3S)-3-methylpiperazine-1-carboxylate
• IUPAC传统名: tert-butyl (3S)-3-methylpiperazine-1-carboxylate
• 别名: (S)-3-甲基-1-哌嗪羧酸叔丁酯; (S)-1-Boc-3-甲基哌嗪; (S)-(-)-1-Boc-3-甲基哌嗪; tert-Butyl (3R)-3-methylpiperazine-1-carboxylate; (3R)-3-Methylpiperazine, N1-BOC protected; tert-Butyl (S)-3-methyl-1-piperazinecarboxylate; (S)-1-Boc-3-methylpiperazine; (S)-1-Boc-3-Methylpiperazine; (S)-(-)-1-Boc-3-methylpiperazine; (S)-tert-butyl 3-methylpiperazine-1-carboxylate; (S)-3-Methyl-piperazine-1-carboxylic acid tert-butyl ester; tert-butyl (3S)-3-methylpiperazine-1-carboxylate

登记号

• CAS号: 163765-44-4; 147081-29-6
• MDL号: MFCD02683204; MFCD02683205
• PubChem SID: 162042545; 24882474
• PubChem CID: 7023035

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.373739
• LogD (pH = 7.4): 0.3512375
• Log P: 0.9709613
• 摩尔折射率: 54.8627 cm^3
• 极化性: 21.854008 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 38-41°C; 40-47°C
• 闪点: 106.1°C
• 比旋光度: [α]/D -16±2°, c = 1 in dioxane; -16 (c=1 in dioxane)
• 疏水性(logP): 2.084

安全信息

• 保存注意事项: Air Sensitive; Irritant/Corrosive
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38; 37/38-41
• 安全公开号: 26-37; 26-39
• TSCA收录: 否
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H315-H318-H335; H315-H319-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C10H20N2O2

详细说明

Sigma Aldrich - 63207

包装
1 g in poly tube
5 g in poly bottle
Application
Reactant involved in the synthesis of biologically activy molecules including:
• CCR5 antagonists with anti-HIV-1 activity1,2
• Opioid receptor antagonists3
• Human growth hormone secretagogue receptor antagonists for treatment of obesity4
• Fatty acid oxidation inhibitors5