3-bromo-4-methoxybenzene-1-carboximidamide hydrochloride

• ChemBase ID: 810939
• Molecular Formular: C8H10BrClN2O
• Molecular Mass: 265.5348
• Monoisotopic Mass: 263.96650263
• SMILES: Cl.c1(cc(c(cc1)OC)Br)C(=N)N
• Canonical SMILES: COc1ccc(cc1Br)C(=N)N.Cl
• InChI: InChI=1S/C8H9BrN2O.ClH/c1-12-7-3-2-5(8(10)11)4-6(7)9;/h2-4H,1H3,(H3,10,11);1H
• InChIKey: UMJLSSLJPIVCIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-methoxybenzene-1-carboximidamide hydrochloride
• IUPAC Traditional name: 3-bromo-4-methoxybenzenecarboximidamide hydrochloride
• Synonyms: 3-BROMO-4-METHOXY-BENZAMIDINE HYDROCHLORIDE

Database IDs

• CAS Number: 126007-99-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.91055477
• LogD (pH = 7.4): -0.90213966
• Log P: 1.5047957
• Molar Refractivity: 61.8165 cm^3
• Polarizability: 19.390184 Å^3
• Polar Surface Area: 59.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%