tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate

• ChemBase编号: 63378
• 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)CCC[C@H]1CN
• Canonical SMILES: NC[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-6-4-5-8(12)7-11/h8H,4-7,11H2,1-3H3/t8-/m0/s1
• InChIKey: SOGXYCNKQQJEED-QMMMGPOBSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate
• IUPAC传统名: tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate
• 别名: (R)-2-氨甲基-1-叔丁氧羰基吡咯烷; (S)-2-氨甲基吡咯烷-1-甲酸叔丁酯; (S)-(氨甲基)-1-BOC-吡咯烷; (S)-2-氨甲基-1-Boc-吡咯烷; (S)-1-Boc-2-(Aminomethyl)pyrrolidine; tert-Butyl (S)-2-aminomethylpyrrolidine-1-carboxylate; tert-Butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate; (2S)-2-(Aminomethyl)-1-(tert-butoxycarbonyl)pyrrolidine; (2S)-2-(Aminomethyl)pyrrolidine, N1-BOC protected; (R)-2-(Aminomethyl)pyrrolidine, N1-BOC protected; (S)-2-(Aminomethyl)-1-(tert-butoxycarbonyl)pyrrolidine; tert-Butyl (S)-2-(aminomethyl)-1-pyrrolidinecarboxylate; (S)-2-(Aminomethyl)-1-Boc-pyrrolidine; (S)-2-Aminomethyl-1-Boc-pyrrolidine

登记号

• CAS号: 259537-92-3; 119020-01-8
• MDL号: MFCD03419256; MFCD03419257
• Beilstein号: 8905233
• PubChem SID: 162029117
• PubChem CID: 1512533

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.1848848
• LogD (pH = 7.4): -0.99901706
• Log P: 0.75889534
• 摩尔折射率: 54.8495 cm^3
• 极化性: 21.854008 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

• 沸点: 98-110°C/1mm; 98-112°C/1mm

安全信息

• 保存注意事项: Corrosive/Harmful; Corrosive/Harmful/Keep Cold; IRRITANT
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 环境危害性(Nature polluting) (N)
• 联合国危险货物编号: 3259; UN2735
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 22-34-51/53; 34
• 安全公开号: 26-36/37/39-45; 26-36/37/39-45-61
• TSCA收录: false; 否
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H302-H314; H314-H318
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3259 8/PG 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: >95%; ≥96.5% (GC); 96.5-103.5% (NT); 97%
• 光学纯度: enantiomeric excess: ≥97.5% (GC)
• Empirical Formula (Hill Notation): C10H20N2O2

详细说明

Sigma Aldrich - 672084

包装
100, 500 mg in glass bottle