4-[(5-hydroxypentyl)oxy]benzene-1-carboximidamide

• ChemBase ID: 159780
• Molecular Formular: C12H18N2O2
• Molecular Mass: 222.28352
• Monoisotopic Mass: 222.13682783
• SMILES: C(Oc1ccc(cc1)C(=N)N)CCCCO
• Canonical SMILES: OCCCCCOc1ccc(cc1)C(=N)N
• InChI: InChI=1S/C12H18N2O2/c13-12(14)10-4-6-11(7-5-10)16-9-3-1-2-8-15/h4-7,15H,1-3,8-9H2,(H3,13,14)
• InChIKey: LXWVMVSVUBHKJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-hydroxypentyl)oxy]benzene-1-carboximidamide
• IUPAC Traditional name: 4-[(5-hydroxypentyl)oxy]benzenecarboximidamide
• Synonyms: 4-[(5-Hydroxypentyl)oxy]benzenecarboximidamide; 5-(4'-Amidinophenoxy)-1-pentanol; 5-(4-Amidinophenoxy)-1-pentanol

Database IDs

• CAS Number: 97844-81-0
• PubChem SID: 162253915
• PubChem CID: 456456

CALCULATED PROPERTIES

• Acid pKa: 16.843893
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3475736
• LogD (pH = 7.4): -1.3434294
• Log P: 1.0678321
• Molar Refractivity: 74.597 cm^3
• Polarizability: 24.521137 Å^3
• Polar Surface Area: 79.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A576765

5-(4'-Amidinophenoxy)-1-pentanol is a metabolite of Pentamidine (P272500).

REFERENCES

• Tuttle, R.H. et al.: J. Chrom. B. Biomed. Appl., 688, 319 (1997)
• Bronner, U. et al.: Pharmacol. Toxicol., 77, 114 (1997)
• Wood, D.H. et al.: Eur. J. Pharmacol., 353, 97 (1997)