4-hydroxy-3-methoxybenzene-1-carboximidamide hydrochloride

• ChemBase ID: 51229
• Molecular Formular: C8H11ClN2O2
• Molecular Mass: 202.63814
• Monoisotopic Mass: 202.05090528
• SMILES: C(=N)(c1cc(c(cc1)O)OC)N.Cl
• Canonical SMILES: COc1cc(ccc1O)C(=N)N.Cl
• InChI: InChI=1S/C8H10N2O2.ClH/c1-12-7-4-5(8(9)10)2-3-6(7)11;/h2-4,11H,1H3,(H3,9,10);1H
• InChIKey: MYWBTVKNWOULKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-methoxybenzene-1-carboximidamide hydrochloride
• IUPAC Traditional name: 4-hydroxy-3-methoxybenzenecarboximidamide hydrochloride
• Synonyms: 4-Hydroxy-3-methoxybenzenecarboximidamide hydrochloride

Database IDs

• CAS Number: 108748-73-8
• MDL Number: MFCD16090015
• PubChem SID: 162055992
• PubChem CID: 49757587

CALCULATED PROPERTIES

• Acid pKa: 8.396908
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9158862
• LogD (pH = 7.4): -0.86665666
• Log P: 0.12863268
• Molar Refractivity: 56.1746 cm^3
• Polarizability: 17.15503 Å^3
• Polar Surface Area: 79.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%