3,4,5-trimethoxybenzene-1-carboximidamide hydrochloride

• ChemBase ID: 797887
• Molecular Formular: C10H15ClN2O3
• Molecular Mass: 246.6907
• Monoisotopic Mass: 246.07712003
• SMILES: Cl.c1(cc(c(c(c1)OC)OC)OC)C(=N)N
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=N)N.Cl
• InChI: InChI=1S/C10H14N2O3.ClH/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3;/h4-5H,1-3H3,(H3,11,12);1H
• InChIKey: XRKLJARSCWCCKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trimethoxybenzene-1-carboximidamide hydrochloride
• IUPAC Traditional name: 3,4,5-trimethoxybenzenecarboximidamide hydrochloride
• Synonyms: 3,4,5-Trimethoxy-benzamidine hydrochloride

Database IDs

• CAS Number: 4156-59-6

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9945219
• LogD (pH = 7.4): -1.9763652
• Log P: 0.4207005
• Molar Refractivity: 67.1201 cm^3
• Polarizability: 21.600145 Å^3
• Polar Surface Area: 77.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%