bis(2-oxa-6-azaspiro[3.3]heptane); oxalic acid

• ChemBase编号: 61715
• 分子式: C12H20N2O6
• 平均质量: 288.297
• 单一同位素质量: 288.13213637
• SMILES: C1OCC21CNC2.C(=O)(C(=O)O)O.C1OCC21CNC2
• Canonical SMILES: N1CC2(C1)COC2.N1CC2(C1)COC2.OC(=O)C(=O)O
• InChI: InChI=1S/2C5H9NO.C2H2O4/c2*1-5(2-6-1)3-7-4-5;3-1(4)2(5)6/h2*6H,1-4H2;(H,3,4)(H,5,6)
• InChIKey: RXBYDYSXIHJXNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis(2-oxa-6-azaspiro[3.3]heptane); oxalic acid
• IUPAC传统名: bis(2-oxa-6-azaspiro[3.3]heptane); oxalic acid
• 别名: 2-Oxa-6-azaspiro[3.3]heptane ethanedioate; 2-Oxa-6-azaspiro[3.3]heptane hemioxalate; bis(2-oxa-6-azaspiro[3.3]heptane); oxalic acid; 2-Oxa-6-azaspiro[3.3]heptane oxalic acid salt; 2-Oxa-6-azaspiro[3.3]heptane oxalate (2:1)

登记号

• CAS号: 1045709-32-7
• MDL号: MFCD16652332; MFCD11976178
• PubChem SID: 162027456
• PubChem CID: 54594442

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.9423234
• LogD (pH = 7.4): -3.122591
• Log P: -0.73260725
• 摩尔折射率: 26.3884 cm^3
• 极化性: 10.704033 Å^3
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 165 - 167°C
• 疏水性(logP): -0.301

安全信息

• 欧盟危险性物质标志: X
• 危险公开号: 21/22-36/37/38
• 安全公开号: 26-36/37-60
• TSCA收录: false; 否
• GHS危险品标识: GHS06
• GHS危险声明: H301-H311-H315-H319-H335
• GHS警示性声明: P261-P301+P310-P305+P351+P338-P361-P405-P501

产品相关信息

• 纯度: 95%; 96%
• Empirical Formula (Hill Notation): C12H20N2O6

详细说明

Sigma Aldrich - L500496

Other Notes
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