2,3-dimethoxybenzene-1-carboximidamide hydrochloride

• ChemBase ID: 797883
• Molecular Formular: C9H13ClN2O2
• Molecular Mass: 216.66472
• Monoisotopic Mass: 216.06655535
• SMILES: Cl.c1(c(c(ccc1)OC)OC)C(=N)N
• Canonical SMILES: COc1cccc(c1OC)C(=N)N.Cl
• InChI: InChI=1S/C9H12N2O2.ClH/c1-12-7-5-3-4-6(9(10)11)8(7)13-2;/h3-5H,1-2H3,(H3,10,11);1H
• InChIKey: WTCNNTIVPPDMOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethoxybenzene-1-carboximidamide hydrochloride
• IUPAC Traditional name: 2,3-dimethoxybenzenecarboximidamide hydrochloride
• Synonyms: 2,3-Dimethoxy-benzamidine hydrochloride; 2,3-DIMETHOXY-BENZAMIDINE HCL

Database IDs

• CAS Number: 144650-01-1

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8334587
• LogD (pH = 7.4): -1.615743
• Log P: 0.57837176
• Molar Refractivity: 60.6569 cm^3
• Polarizability: 19.063875 Å^3
• Polar Surface Area: 68.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%