3,4-dimethoxybenzene-1-carboximidamide

• ChemBase ID: 797879
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: c1(cc(c(cc1)OC)OC)C(=N)N
• Canonical SMILES: COc1cc(ccc1OC)C(=N)N
• InChI: InChI=1S/C9H12N2O2/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H3,10,11)
• InChIKey: GRNBGCVJIQHIKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethoxybenzene-1-carboximidamide
• IUPAC Traditional name: 3,4-dimethoxybenzenecarboximidamide
• Synonyms: 3,4-Dimethoxy-benzamidine

Database IDs

• CAS Number: 69783-31-9

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8369752
• LogD (pH = 7.4): -1.8282896
• Log P: 0.57837176
• Molar Refractivity: 60.6569 cm^3
• Polarizability: 19.061354 Å^3
• Polar Surface Area: 68.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%