1-carbamimidamido-N-(2,5-difluorophenyl)methanimidamide hydrochloride

• ChemBase ID: 99789
• Molecular Formular: C8H10ClF2N5
• Molecular Mass: 249.6483064
• Monoisotopic Mass: 249.05927947
• SMILES: N(c1cc(ccc1F)F)C(=N)NC(=N)N.Cl
• Canonical SMILES: NC(=N)NC(=N)Nc1cc(F)ccc1F.Cl
• InChI: InChI=1S/C8H9F2N5.ClH/c9-4-1-2-5(10)6(3-4)14-8(13)15-7(11)12;/h1-3H,(H6,11,12,13,14,15);1H
• InChIKey: VVAARBLQYHGNAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-carbamimidamido-N-(2,5-difluorophenyl)methanimidamide hydrochloride
• IUPAC Traditional name: 1-carbamimidamido-N-(2,5-difluorophenyl)methanimidamide hydrochloride
• Synonyms: N-(2,5-Difluorophenyl)imidodicarbonimidic diamide hydrochloride; 1-(2,5-Difluorophenyl)biguanide hydrochloride; 1-(2,5-Difluorophenyl)biguanide hydrochloride; 1-(2,5-二氟苯基)双胍 盐酸盐

Database IDs

• CAS Number: 66088-53-7
• MDL Number: MFCD03094448
• PubChem SID: 162086037; 24880300
• PubChem CID: 16217224

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -2.8273697
• LogD (pH = 7.4): -1.2229704
• Log P: 1.011467
• Molar Refractivity: 73.3392 cm^3
• Polarizability: 18.399275 Å^3
• Polar Surface Area: 97.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225-230 °C(lit.); 225-230°C

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Linear Formula: C6H3F2NHC(=NH)NHC(=NH)NH2 · HCl

DETAILS

Sigma Aldrich - 566489

Packaging
1, 5 g in glass bottle