6-hydroxynaphthalene-2-carboximidamide hydrochloride

• ChemBase ID: 159778
• Molecular Formular: C11H11ClN2O
• Molecular Mass: 222.67084
• Monoisotopic Mass: 222.05599066
• SMILES: c1cc(cc2c1cc(cc2)O)C(=N)N.Cl
• Canonical SMILES: Oc1ccc2c(c1)ccc(c2)C(=N)N.Cl
• InChI: InChI=1S/C11H10N2O.ClH/c12-11(13)9-2-1-8-6-10(14)4-3-7(8)5-9;/h1-6,14H,(H3,12,13);1H
• InChIKey: KBWZRPUJAXDYOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxynaphthalene-2-carboximidamide hydrochloride
• IUPAC Traditional name: 6-hydroxynaphthalene-2-carboximidamide hydrochloride
• Synonyms: 6-Hydroxy-2-naphthalenecarboximidamide Hydrochloride; 6-Amidino-2-naphthol Hydrochloride

Database IDs

• CAS Number: 66217-10-5
• PubChem SID: 162253913
• PubChem CID: 12396151

CALCULATED PROPERTIES

• Acid pKa: 9.739517
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.8327847
• LogD (pH = 7.4): -0.64354527
• Log P: 1.0838674
• Molar Refractivity: 66.1616 cm^3
• Polarizability: 22.163227 Å^3
• Polar Surface Area: 70.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Light Red Solid
• Melting Point: 267-269°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A576750

A Nafamostat Mesylate (NM) (N210000) Metabolite.

REFERENCES

• Ookawara, S., et al.: Eur. J. Clin. Pharmacol., 51, 149 (1996)
• Cao, Y., et al.: Anal. Bioanal. Chem., 391, 1063 (1996)