2-amino-3,6-difluorobenzene-1-carboximidamide dihydrochloride

• ChemBase ID: 300966
• Molecular Formular: C7H9Cl2F2N3
• Molecular Mass: 244.0692664
• Monoisotopic Mass: 243.0141591
• SMILES: c1cc(c(c(c1F)C(=N)N)N)F.Cl.Cl
• Canonical SMILES: Fc1ccc(c(c1N)C(=N)N)F.Cl.Cl
• InChI: InChI=1S/C7H7F2N3.2ClH/c8-3-1-2-4(9)6(10)5(3)7(11)12;;/h1-2H,10H2,(H3,11,12);2*1H
• InChIKey: RBVYKSQOMAYZNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3,6-difluorobenzene-1-carboximidamide dihydrochloride
• IUPAC Traditional name: 2-amino-3,6-difluorobenzenecarboximidamide dihydrochloride
• Synonyms: 2-Amino-3,6-difluorobenzamidine dihydrochloride

Database IDs

• MDL Number: MFCD22683091

CALCULATED PROPERTIES

• Acid pKa: 15.568414
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.0402596
• LogD (pH = 7.4): -1.3151354
• Log P: 0.35019222
• Molar Refractivity: 52.8637 cm^3
• Polarizability: 14.651971 Å^3
• Polar Surface Area: 75.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%