(2H12)-1,3,5,7-tetraazatricyclo[3.3.1.13,7]decane

• ChemBase编号: 169955
• 分子式: C6H12N4
• 平均质量: 140.18628
• 单一同位素质量: 140.1061964
• SMILES: N12CN3CN(C1)CN(C2)C3
• Canonical SMILES: C1N2CN3CN1CN(C2)C3
• InChI: InChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2
• InChIKey: VKYKSIONXSXAKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (^2H₁₂)-1,3,5,7-tetraazatricyclo[3.3.1.1^3,^7]decane
• IUPAC传统名: (^2H₁₂)-1,3,5,7-tetraazatricyclo[3.3.1.1^3,^7]decane
• 别名: 1,3,5,7-Tetraazatricyclodecane-d12; Aceto HMT-d12; Aminoform-d12; Ammoform-d12; Antihydral-d12; Cystogen-d12; Duirexol-d12; Ekagom H-d12; Formamine-d12; Formin-d12; HMTA-d12; Heksa K-d12; Herax UTS-d12; Heterin-d12; Hexa-d12; Hexa B-d12; Hexaform-d12; Hexamethylenamine-d12; Hexamine-d12; Hexasan-d12; Methenamide-d12; Methenamin-d12; Methenamine-d12; NSC 26346-d12; Nocceler H-d12; Nocceler H-PO-d12; Preparation AF-d12; Sanceler H-d12; Sanceler HT-d12; Thixon 715B-d12; Uramin-d12; Uratrine-d12; Uritone-d12; Urodeine-d12; Urotropin-d12; Urotropine-d12; Vulkacit H-d12; Vulkacit H 30-d12; Xametrin-d12; Hexamethylenetetramine-d12

登记号

• CAS号: 23304-08-7
• PubChem SID: 162264087
• PubChem CID: 12224935

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.14668383
• LogD (pH = 7.4): 0.37930003
• Log P: 0.39213386
• 摩尔折射率: 36.9954 cm^3
• 极化性: 15.701157 Å^3
• 极化表面积: 12.96 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H294222

Labelled Methenamine (H294220). Used in the treatment of urinary track infection.

参考文献

• Day, G.M., et al.: J. Physical Chem., 107, 10919 (2003)