1-[2,3-dihydro(5,6,7,8-2H4)-1,4-benzodioxin-2-ylmethyl]guanidine

• ChemBase ID: 169807
• Molecular Formular: C10H13N3O2
• Molecular Mass: 207.22912
• Monoisotopic Mass: 207.10077667
• SMILES: c1ccc2c(c1)OC(CO2)CNC(=N)N
• Canonical SMILES: NC(=N)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C10H13N3O2/c11-10(12)13-5-7-6-14-8-3-1-2-4-9(8)15-7/h1-4,7H,5-6H2,(H4,11,12,13)
• InChIKey: HIUVKVDQFXDZHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2,3-dihydro(5,6,7,8-^2H₄)-1,4-benzodioxin-2-ylmethyl]guanidine
• IUPAC Traditional name: 1-[2,3-dihydro(5,6,7,8-^2H₄)-1,4-benzodioxin-2-ylmethyl]guanidine
• Synonyms: (1,4-Benzodioxan-2-ylmethyl)guanidine-d4; 2-(Guanidinomethyl)-1,4-benzodioxan-d4; Guanoxane-d4; N-[(2,3-Dihydro-1,4-benzodioxin-2-yl)methyl]guanidine-d4; Guanoxan-d4

Database IDs

• PubChem SID: 162263939
• PubChem CID: 71317176

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.0000317
• LogD (pH = 7.4): -1.9971994
• Log P: 0.41539085
• Molar Refractivity: 65.35 cm^3
• Polarizability: 21.358173 Å^3
• Polar Surface Area: 80.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - G839502

Labelled Guanoxan, a sympatholytic drug related to Guanethidine (G815000). Guanoxan is used in the treatment of hypertension.

REFERENCES

• Jack, D.B. et al.: Xenobiotica, 2, 35 (1972)
• Jack, D.B. et al.: J. Pharm. Pharmacol., 23, 222S (1972)
• Bueno, J.R. et al.: J. Pharm. Pharmacol., 20, 396 (1972)