N-hydroxy-3,4-dimethoxybenzene-1-carboximidamide hydrochloride

• ChemBase ID: 245368
• Molecular Formular: C9H13ClN2O3
• Molecular Mass: 232.66412
• Monoisotopic Mass: 232.06146997
• SMILES: C(=N)(c1cc(c(cc1)OC)OC)NO.Cl
• Canonical SMILES: ONC(=N)c1ccc(c(c1)OC)OC.Cl
• InChI: InChI=1S/C9H12N2O3.ClH/c1-13-7-4-3-6(9(10)11-12)5-8(7)14-2;/h3-5,12H,1-2H3,(H2,10,11);1H
• InChIKey: JTRWHOKMUHVASZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-hydroxy-3,4-dimethoxybenzene-1-carboximidamide hydrochloride
• IUPAC Traditional name: N-hydroxy-3,4-dimethoxybenzenecarboximidamide hydrochloride
• Synonyms: N-hydroxy-3,4-dimethoxybenzenecarboximidamide hydrochloride

Database IDs

• MDL Number: MFCD08448128
• PubChem SID: 164301278
• PubChem CID: 43810433

CALCULATED PROPERTIES

• Acid pKa: 14.88405
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1801785
• LogD (pH = 7.4): 0.3199373
• Log P: 0.64002335
• Molar Refractivity: 72.9143 cm^3
• Polarizability: 19.709682 Å^3
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 0.68

Product Information

• Purity: 95%
• Salt Data: HCl