tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate

• ChemBase编号: 63250
• 分子式: C9H18N2O2
• 平均质量: 186.25142
• 单一同位素质量: 186.13682783
• SMILES: [C@@H]1(NC(=O)OC(C)(C)C)CCNC1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H]1CNCC1
• InChI: InChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)11-7-4-5-10-6-7/h7,10H,4-6H2,1-3H3,(H,11,12)/t7-/m1/s1
• InChIKey: DQQJBEAXSOOCPG-SSDOTTSWSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate
• IUPAC传统名: tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate
• 别名: (R)-3-吡咯烷基氨基甲酸叔丁酯; (R)-3-(Boc-氨基)吡咯烷; (R)-(+)-3-(Boc-氨基)四氢吡咯; tert-Butyl (R)-3-pyrrolidinylcarbamate; (R)-3-(Boc-amino)pyrrolidine; tert-Butyl (3R)-(pyrrolidin-3-yl)carbamate; (3R)-3-Aminopyrrolidine, 3-BOC protected; tert-Butyl N-[(3R)-Pyrrolidin-3-yl]carbamate; (R)-3-(tert-Butoxycarbonylamino)pyrrolidine; (R)-(+)-3-(Boc-amino)pyrrolidine; (R)-(+)-3-(Boc-Amino)pyrrolidine

登记号

• CAS号: 122536-77-0
• MDL号: MFCD00143191
• Beilstein号: 5377812
• PubChem SID: 162028989; 24880076
• PubChem CID: 1514397

理论计算性质

• Acid pKa: 14.87643
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -2.7823417
• LogD (pH = 7.4): -2.3590956
• Log P: 0.45043698
• 摩尔折射率: 50.0828 cm^3
• 极化性: 20.017399 Å^3
• 极化表面积: 50.36 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

• 熔点: 50-54°C; 50-54°C; 67 - 69°C
• 比旋光度: [α]/D +21.5±1.5°, c = 1 in ethanol; +21 (c=1 in ethanol)
• 疏水性(logP): 0.951

安全信息

• 保存注意事项: Air Sensitive; IRRITANT; Irritant/Air Sensitive/Hygroscopic/Store under Argon
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: UN3259
• 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): III
• 危险公开号: 34; 36/37/38
• 安全公开号: 26; 26-36/37/39-45
• TSCA收录: false; 否
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Warning
• GHS危险声明: H314-H318; H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P280-P305+P351+P338-P309-P310
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: >95%; ≥98.0% (TLC); 95%; 98%; 99%, ee 99%
• 主要成分: carbon content, 56.88-59.20%; nitrogen content, 14.74-15.04%
• Empirical Formula (Hill Notation): C9H18N2O2

详细说明

Sigma Aldrich - 56308

包装
1 g in poly tube
5 g in poly bottle

参考文献

• Product of Toray Industries, Inc.