1-carbamimidamido-N-(3,4-difluorophenyl)methanimidamide hydrochloride

• ChemBase ID: 99790
• Molecular Formular: C8H10ClF2N5
• Molecular Mass: 249.6483064
• Monoisotopic Mass: 249.05927947
• SMILES: N(c1cc(c(cc1)F)F)C(=N)NC(=N)N.Cl
• Canonical SMILES: NC(=N)NC(=N)Nc1ccc(c(c1)F)F.Cl
• InChI: InChI=1S/C8H9F2N5.ClH/c9-5-2-1-4(3-6(5)10)14-8(13)15-7(11)12;/h1-3H,(H6,11,12,13,14,15);1H
• InChIKey: ZBFPCRPVJPFGBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-carbamimidamido-N-(3,4-difluorophenyl)methanimidamide hydrochloride
• IUPAC Traditional name: 1-carbamimidamido-N-(3,4-difluorophenyl)methanimidamide hydrochloride
• Synonyms: 1-(3,4-Difluorophenyl)biguanide hydrochloride 97%

Database IDs

• MDL Number: MFCD03094449
• PubChem SID: 162086038
• PubChem CID: 24721616

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -3.3978345
• LogD (pH = 7.4): -1.6160107
• Log P: 1.011467
• Molar Refractivity: 73.3392 cm^3
• Polarizability: 18.395742 Å^3
• Polar Surface Area: 97.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213-215°C

Safety Information

• Storage Warning: Irritant