1,7-dimethyl heptanedicarboximidate

• ChemBase编号: 127080
• 分子式: C9H18N2O2
• 平均质量: 186.25142
• 单一同位素质量: 186.13682783
• SMILES: COC(=N)CCCCCC(=N)OC
• Canonical SMILES: COC(=N)CCCCCC(=N)OC
• InChI: InChI=1S/C9H18N2O2/c1-12-8(10)6-4-3-5-7-9(11)13-2/h10-11H,3-7H2,1-2H3
• InChIKey: LRPQMNYCTSPGCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,7-dimethyl heptanedicarboximidate
• IUPAC传统名: dimethyl pimelimidate
• 别名: Pimelimidic acid dimethyl ester dihydrochloride; dimethyl heptane-1,7-diimidate dihydrochloride; Dimethyl pimelimidate

登记号

• CAS号: 36875-25-9
• PubChem SID: 162221403
• PubChem CID: 65403
• Chemspider ID: 16742681
• 维基百科标题: Dimethyl_pimelimidate

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.97194
• LogD (pH = 7.4): 0.88480526
• Log P: 1.1862009
• 摩尔折射率: 72.36 cm^3
• 极化性: 20.154074 Å^3
• 极化表面积: 66.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Slightly soluble (dihydrochloride) in water
• 外观: White crystalline powder (dihydrochloride)
• 熔点: 122°C (dihydrochloride)
• 闪点: Not determined

安全信息

• NFPA704:
  

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