1-carbamimidamido-N-(2,4-difluorophenyl)methanimidamide hydrochloride

• ChemBase ID: 8285
• Molecular Formular: C8H10ClF2N5
• Molecular Mass: 249.6483064
• Monoisotopic Mass: 249.05927947
• SMILES: c1(ccc(c(c1)F)NC(=N)NC(=N)N)F.Cl
• Canonical SMILES: NC(=N)NC(=N)Nc1ccc(cc1F)F.Cl
• InChI: InChI=1S/C8H9F2N5.ClH/c9-4-1-2-6(5(10)3-4)14-8(13)15-7(11)12;/h1-3H,(H6,11,12,13,14,15);1H
• InChIKey: XIUCHDFQXPAMQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-carbamimidamido-N-(2,4-difluorophenyl)methanimidamide hydrochloride
• IUPAC Traditional name: 1-carbamimidamido-N-(2,4-difluorophenyl)methanimidamide hydrochloride
• Synonyms: 1-(2,4-Difluorophenyl)biguanide hydrochloride 97%; 1-{[{[amino(imino)methyl]amino}(imino)methyl]amino}-2,4-difluorobenzene hydrochloride; 1-{[{[Amino(imino)methyl]amino}(imino)methyl] amino}-2,4-difluorobenzene hydrochloride; 1-(2,4-Difluorophenyl)biguanide hydrochloride; 1-(2,4-二氟苯基)双胍 盐酸盐

Database IDs

• CAS Number: 66088-52-6
• MDL Number: MFCD00053015
• PubChem SID: 24874795; 160971592
• PubChem CID: 16213868

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -3.0315914
• LogD (pH = 7.4): -1.3093702
• Log P: 1.011467
• Molar Refractivity: 73.3392 cm^3
• Polarizability: 18.39867 Å^3
• Polar Surface Area: 97.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215-219 °C(lit.); 226-228°C; 255 - 258 °C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 97%
• Linear Formula: F2C6H3NHCNHNHCNHNH2 · HCl

DETAILS

Sigma Aldrich - 572292

Packaging
1 g in glass bottle