tert-butyl 2-(aminomethyl)piperidine-1-carboxylate

• ChemBase编号: 30519
• 分子式: C11H22N2O2
• 平均质量: 214.30458
• 单一同位素质量: 214.16812795
• SMILES: C(=O)(N1C(CN)CCCC1)OC(C)(C)C
• Canonical SMILES: NCC1CCCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-7-5-4-6-9(13)8-12/h9H,4-8,12H2,1-3H3
• InChIKey: PTVRCUVHYMGECC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 2-(aminomethyl)piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 2-(aminomethyl)piperidine-1-carboxylate
• 别名: 1-Boc-2-氨甲基哌啶; 2-Aminomethyl-1-Boc-piperidine; tert-butyl 2-(aminomethyl)piperidine-1-carboxylate; 2-(Aminomethyl)-1-N-Boc-piperidine; 1-Boc-(2-Aminomethyl)piperidine; 2-Aminomethyl-piperidine-1-carboxylic acid tert-butyl ester; 1,1-Dimethylethyl 2-(aminomethyl)-1-piperidinecarboxylate; 2-Aminomethylpiperidine-1-carboxylic acid tert-butyl ester; 1-Boc-2-aminomethylpiperidine

登记号

• CAS号: 370069-31-1; 177911-87-4
• MDL号: MFCD01317791
• PubChem SID: 160993826
• PubChem CID: 2756482

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.7403206
• LogD (pH = 7.4): -0.5544711
• Log P: 1.203464
• 摩尔折射率: 59.4505 cm^3
• 极化性: 23.692034 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 闪点: >110 °C; >110°C(230°F); >230 °F
• 密度: 1.012; 1.0124 g/mL at 25 °C
• 折射率: 1.4745; n20/D 1.4745
• 疏水性(logP): 2.303

安全信息

• 保存注意事项: IRRITANT
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 3082; UN3082
• 德国WGK号: 3
• 联合国危险货物等级: 9
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 22-36/37/38-50
• 安全公开号: 23-26-36/37-57-60; 26-61
• TSCA收录: false; 否
• GHS危险品标识: GHS06; GHS07; GHS09
• GHS警示词: Warning
• GHS危险声明: H301-H315-H319-H335-H400; H302-H315-H319-H335-H400
• GHS警示性声明: P261-P273-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3

产品相关信息

• 纯度: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C11H22N2O2

详细说明

Sigma Aldrich - 687154

包装
1 g in glass bottle
Application
Reactant for synthesis of:
• TRPV1 antagonists1
• CHK1 inhibitors2
• p38a MAP kinase inhibitors3
• Carbamoylphosphonates4
• Macrolactams via carbonylation/intramolecular amidation5
• Intramolecular transamidation6