1,4-dioxa-7-azaspiro[4.4]nonane

• ChemBase编号: 24941
• 分子式: C6H11NO2
• 平均质量: 129.15704
• 单一同位素质量: 129.0789786
• SMILES: C12(OCCO1)CCNC2
• Canonical SMILES: C1NCC2(C1)OCCO2
• InChI: InChI=1S/C6H11NO2/c1-2-7-5-6(1)8-3-4-9-6/h7H,1-5H2
• InChIKey: JTOUWLZSXWMCSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dioxa-7-azaspiro[4.4]nonane
• IUPAC传统名: 1,4-dioxa-7-azaspiro[4.4]nonane
• 别名: 1,4-Dioxa-7-azaspiro[4.4]nonane; 1,4-Dioxa-7-azaspiro[4.4]nonane; 1,4-Dioxa-7-aza-spiro[4.4]nonane

登记号

• CAS号: 176-33-0
• MDL号: MFCD09833560
• PubChem SID: 160988248
• PubChem CID: 15165039

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.986301
• LogD (pH = 7.4): -1.9738761
• Log P: 0.20060879
• 摩尔折射率: 32.1394 cm^3
• 极化性: 13.259674 Å^3
• 极化表面积: 30.49 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.557

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%; 96%
• Empirical Formula (Hill Notation): C6H11NO2

详细说明

Sigma Aldrich - CBR00054

Other Notes
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