2-hydroxybenzene-1-carboximidamide hydrochloride

• ChemBase ID: 238140
• Molecular Formular: C7H9ClN2O
• Molecular Mass: 172.61216
• Monoisotopic Mass: 172.0403406
• SMILES: c1(C(=N)N)c(O)cccc1.Cl
• Canonical SMILES: NC(=N)c1ccccc1O.Cl
• InChI: InChI=1S/C7H8N2O.ClH/c8-7(9)5-3-1-2-4-6(5)10;/h1-4,10H,(H3,8,9);1H
• InChIKey: JXXVFIIYYGPLEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxybenzene-1-carboximidamide hydrochloride
• IUPAC Traditional name: 2-hydroxybenzenecarboximidamide hydrochloride
• Synonyms: 2-hydroxybenzene-1-carboximidamide hydrochloride; 2-HYDROXY-BENZAMIDINE HCL

Database IDs

• CAS Number: 501904-25-2
• MDL Number: MFCD09910296
• PubChem SID: 164294050
• PubChem CID: 42614287

CALCULATED PROPERTIES

• Acid pKa: 6.485427
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.71555626
• LogD (pH = 7.4): 0.23142636
• Log P: 0.27935869
• Molar Refractivity: 49.7114 cm^3
• Polarizability: 14.624198 Å^3
• Polar Surface Area: 70.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 0.084

Product Information

• Purity: 95%; 98%