tert-butyl 3-hydroxypyrrolidine-1-carboxylate

• ChemBase编号: 63296
• 分子式: C9H17NO3
• 平均质量: 187.23618
• 单一同位素质量: 187.12084341
• SMILES: O(C(=O)N1CC(O)CC1)C(C)(C)C
• Canonical SMILES: OC1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C9H17NO3/c1-9(2,3)13-8(12)10-5-4-7(11)6-10/h7,11H,4-6H2,1-3H3
• InChIKey: APCBTRDHCDOPNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-hydroxypyrrolidine-1-carboxylate
• IUPAC传统名: tert-butyl 3-hydroxypyrrolidine-1-carboxylate
• 别名: N-Boc-3-吡咯烷醇; 1-Boc-3-吡咯烷醇; (+/-)-1-Boc-3-羟基吡咯烷; 1-tert-Butoxycarbonyl-3-hydroxypyrrolidine; tert-Butyl 3-hydroxypyrrolidine-1-carboxylate; 3-Hydroxypyrrolidine, N-BOC protected; N-Boc-3-pyrrolidinol; 1-Boc-3-pyrrolidinol; tert-butyl 3-hydroxypyrrolidine-1-carboxylate; 1,1-Dimethylethyl 3-Hydroxypyrrolidine-1-carboxylate; 1-(tert-Butoxycarbonyl)-3-pyrrolidinol; 1-(tert-Butyloxycarbonyl)-3-hydroxypyrrolidine; 1-Boc-3-pyrrolidinol; 1-tert-Butoxycarbonyl-3-hydroxypyrrolidine; (±)-1-Boc-3-hydroxypyrrolidine

登记号

• CAS号: 103057-44-9
• MDL号: MFCD04038535
• PubChem SID: 162029035
• PubChem CID: 4416939

理论计算性质

• Acid pKa: 14.823066
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.34841445
• LogD (pH = 7.4): 0.34841442
• Log P: 0.34841445
• 摩尔折射率: 48.5474 cm^3
• 极化性: 19.142935 Å^3
• 极化表面积: 49.77 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

• 外观: White Solid
• 熔点: 54 - 56°C; 57-63 °C; 57-63°C; 60-62°C
• 疏水性(logP): 1.048

安全信息

• 保存注意事项: IRRITANT; Toxic/Keep Cold
• 欧盟危险性物质标志: 有毒(Toxic) (T); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 2811
• 德国WGK号: 2
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 25-36/37/38; 36/37/38
• 安全公开号: 26-36/37-45; 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Danger
• GHS危险声明: H301-H315-H319-H335; H315-H319-H335
• GHS警示性声明: P261-P301 + P310-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: >95%; 95%; 97%
• Empirical Formula (Hill Notation): C9H17NO3

详细说明

Sigma Aldrich - 706620

包装
1, 5 g in glass bottle