1-carbamimidamido-N-(2,6-difluorophenyl)methanimidamide hydrochloride

• ChemBase ID: 98935
• Molecular Formular: C8H10ClF2N5
• Molecular Mass: 249.6483064
• Monoisotopic Mass: 249.05927947
• SMILES: N(c1c(cccc1F)F)C(=N)NC(=N)N.Cl
• Canonical SMILES: N=C(Nc1c(F)cccc1F)NC(=N)N.Cl
• InChI: InChI=1S/C8H9F2N5.ClH/c9-4-2-1-3-5(10)6(4)14-8(13)15-7(11)12;/h1-3H,(H6,11,12,13,14,15);1H
• InChIKey: PJWGUJDFVXSXGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-carbamimidamido-N-(2,6-difluorophenyl)methanimidamide hydrochloride
• IUPAC Traditional name: 1-carbamimidamido-N-(2,6-difluorophenyl)methanimidamide hydrochloride
• Synonyms: 1-(2,6-Difluorophenyl)biguanidine hydrochloride 97%; 1-carbamimidamido-N-(2,6-difluorophenyl)methanimidamide hydrochloride

Database IDs

• MDL Number: MFCD00276372
• PubChem SID: 162085261
• PubChem CID: 2730197

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -2.3955114
• LogD (pH = 7.4): -1.1164702
• Log P: 1.011467
• Molar Refractivity: 73.3392 cm^3
• Polarizability: 18.399845 Å^3
• Polar Surface Area: 97.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): -1.045

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%