3-hydroxybenzene-1-carboximidamide hydrochloride

• ChemBase ID: 51225
• Molecular Formular: C7H9ClN2O
• Molecular Mass: 172.61216
• Monoisotopic Mass: 172.0403406
• SMILES: C(=N)(c1cc(O)ccc1)N.Cl
• Canonical SMILES: Oc1cccc(c1)C(=N)N.Cl
• InChI: InChI=1S/C7H8N2O.ClH/c8-7(9)5-2-1-3-6(10)4-5;/h1-4,10H,(H3,8,9);1H
• InChIKey: WAGGXXBNIACBLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxybenzene-1-carboximidamide hydrochloride
• IUPAC Traditional name: 3-hydroxybenzenecarboximidamide hydrochloride
• Synonyms: 3-hydroxybenzene-1-carboximidamide hydrochloride; 3-Hydroxybenzamidine hydrochloride

Database IDs

• CAS Number: 63502-89-6
• MDL Number: MFCD09954378
• PubChem SID: 162055988
• PubChem CID: 17788747

CALCULATED PROPERTIES

• Acid pKa: 8.29093
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.7471821
• LogD (pH = 7.4): -0.65227646
• Log P: 0.2522954
• Molar Refractivity: 49.7114 cm^3
• Polarizability: 14.62243 Å^3
• Polar Surface Area: 70.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.084

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%