1-[2-(azocan-1-yl)ethyl]guanidine

• ChemBase ID: 169788
• Molecular Formular: C10H22N4
• Molecular Mass: 198.30848
• Monoisotopic Mass: 198.18444672
• SMILES: C1CCCCCN(C1)CCNC(=N)N
• Canonical SMILES: NC(=N)NCCN1CCCCCCC1
• InChI: InChI=1S/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13)
• InChIKey: ACGDKVXYNVEAGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(azocan-1-yl)ethyl]guanidine
• IUPAC Traditional name: guanethidine
• Synonyms: 1-[2-(azocan-1-yl)ethyl]guanidine; N-[2-(Hexahydro-1(2H)-azocinyl)ethyl]guanidine Sulfate; Oktadin; Oktatenzin; Guanetidin Sulfate; Guethine; Iporal; Ismelin sulfate; Isobarin; NSC 29863; Octadin; Octadine; Octatensin; Sanotensin; Su 5864; Guanethidine Hemisulfate

Database IDs

• CAS Number: 60-02-6
• MDL Number: MFCD00242835
• PubChem SID: 162263920
• PubChem CID: 3518

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.482514
• LogD (pH = 7.4): -2.7277596
• Log P: 0.79891837
• Molar Refractivity: 69.9965 cm^3
• Polarizability: 22.94415 Å^3
• Polar Surface Area: 65.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid
• Melting Point: 223-225°C
• Hydrophobicity(logP): 1.354

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - G815000

Antihypertensive; antiglaucoma

REFERENCES

• Al-Shora, H., et al.: Int. J. Pharm., 47, 209 (1988)
• Golander, Y., et al.: J. Pharm. Sci., 77, 902 (1988)