tert-butyl 3-hydroxyazetidine-1-carboxylate

• ChemBase编号: 22290
• 分子式: C8H15NO3
• 平均质量: 173.2096
• 单一同位素质量: 173.10519335
• SMILES: N1(CC(C1)O)C(=O)OC(C)(C)C
• Canonical SMILES: OC1CN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C8H15NO3/c1-8(2,3)12-7(11)9-4-6(10)5-9/h6,10H,4-5H2,1-3H3
• InChIKey: XRRXRQJQQKMFBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-hydroxyazetidine-1-carboxylate
• IUPAC传统名: tert-butyl 3-hydroxyazetidine-1-carboxylate
• 别名: 1-(叔丁氧羰基)-3-羟基吖丁啶; N-Boc-3-羟基氮杂环丁烷; 1-Boc-3-羟基吖丁啶; N-Boc-3-Hydroxyazetidine; 1-BOC-3-Azetidinol; tert-Butyl 3-hydroxyazetidine-1-carboxylate; 3-Hydroxyazetidine, N-BOC protected 97%; 1-Boc-3-hydroxyazetidine; 1-Boc-3-azetidinol; tert-butyl 3-hydroxyazetidine-1-carboxylate; 3-Hydroxy-azetidine-1-carboxylic acid tert-butyl ester

登记号

• CAS号: 141699-55-0
• MDL号: MFCD04115305
• PubChem SID: 160985597
• PubChem CID: 2756801

理论计算性质

• Acid pKa: 14.7471895
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.2884547
• LogD (pH = 7.4): 0.28845468
• Log P: 0.2884547
• 摩尔折射率: 43.682 cm^3
• 极化性: 17.315302 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

• 熔点: 36-43 °C; 36-47°C; 40-47°C; 42 - 44°C; 42-44°C
• 闪点: >110 °C; >110°C; >230 °F
• 疏水性(logP): 1.314

安全信息

• 保存注意事项: Harmful/Irritant/Corrosive/Moisture Sensitive/Store under Argon/Keep Cold; IRRITANT
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38-41; 36/37/38
• 安全公开号: 26-36/37/39; 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H302-H315-H318-H335; H315-H319-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C8H15NO3

详细说明

Sigma Aldrich - 694347

包装
1, 5 g in glass bottle