tert-butyl N-(1-hydroxypropan-2-yl)carbamate

• ChemBase编号: 88878
• 分子式: C8H17NO3
• 平均质量: 175.22548
• 单一同位素质量: 175.12084341
• SMILES: N(C(=O)OC(C)(C)C)C(CO)C
• Canonical SMILES: OCC(NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C8H17NO3/c1-6(5-10)9-7(11)12-8(2,3)4/h6,10H,5H2,1-4H3,(H,9,11)
• InChIKey: PDAFIZPRSXHMCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-(1-hydroxypropan-2-yl)carbamate
• IUPAC传统名: tert-butyl N-(1-hydroxypropan-2-yl)carbamate
• 别名: N-Boc-DL-2-氨基-1-丙醇; (2-羟基-1-甲基乙基)氨基甲酸叔丁酯; (2-Hydroxy-1-methylethyl)carbamic acid 1,1-dimethylethyl ester; N-Boc-DL-2-amino-1-propanol; (2-Hydroxy-1-methylethyl)carbamic acid 1,1-dimethyl ester; N-BOC-2-Amino-1-propanol 95%; (2-Hydroxy-1-methylethyl)-carbamic Acid 1,1-Dimethylethyl Ester; N-tert-Butyloxycarbonyl DL-Alaninol; tert-butyl 1-hydroxypropan-2-ylcarbamate; tert-butyl N-(1-hydroxypropan-2-yl)carbamate

登记号

• CAS号: 147252-84-4
• MDL号: MFCD04973335
• PubChem SID: 162075776; 24884316
• PubChem CID: 545701

理论计算性质

• Acid pKa: 14.494527
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.5931115
• LogD (pH = 7.4): 0.5931115
• Log P: 0.5931115
• 摩尔折射率: 45.5029 cm^3
• 极化性: 18.026667 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Off-white Solid
• 熔点: 52-59 °C; 52-59°C; 54 - 56°C
• 闪点: 116.6 - 118.4 °F; 47 - 48 °C
• 疏水性(logP): 0.822

安全信息

• 保存注意事项: Flammable/Toxic
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 有毒(Toxic) (T)
• 联合国危险货物编号: 2926
• 德国WGK号: 2
• 联合国危险货物等级: 4.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 11-25
• 安全公开号: 45
• GHS危险品标识: GHS02; GHS06
• GHS警示词: Danger
• GHS危险声明: H228-H301
• GHS警示性声明: P210-P301 + 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 2926 4.1/PG 3

产品相关信息

• 纯度: 95%
• Empirical Formula (Hill Notation): C8H17NO3

详细说明

Sigma Aldrich - 657816

包装
1, 5 g in glass bottle

Toronto Research Chemicals - B693510

Used in the preparation of heterocyclic compounds, as integrase inhibiting antiviral agents.