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

• ChemBase ID: 169955
• Molecular Formular: C6H12N4
• Molecular Mass: 140.18628
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₁₂)-1,3,5,7-tetraazatricyclo[3.3.1.1^3,^7]decane
• IUPAC Traditional name: (^2H₁₂)-1,3,5,7-tetraazatricyclo[3.3.1.1^3,^7]decane
• Synonyms: 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

Database IDs

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

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.14668383
• LogD (pH = 7.4): 0.37930003
• Log P: 0.39213386
• Molar Refractivity: 36.9954 cm^3
• Polarizability: 15.701157 Å^3
• Polar Surface Area: 12.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H294222

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

REFERENCES

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