1-carbamimidamido-N-(3-fluorophenyl)methanimidamide hydrochloride

• ChemBase ID: 9671
• Molecular Formular: C8H11ClFN5
• Molecular Mass: 231.6578432
• Monoisotopic Mass: 231.06870128
• SMILES: c1cc(cc(c1)NC(=N)NC(=N)N)F.Cl
• Canonical SMILES: NC(=N)NC(=N)Nc1cccc(c1)F.Cl
• InChI: InChI=1S/C8H10FN5.ClH/c9-5-2-1-3-6(4-5)13-8(12)14-7(10)11;/h1-4H,(H6,10,11,12,13,14);1H
• InChIKey: IWYOYHXLNBELKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-carbamimidamido-N-(3-fluorophenyl)methanimidamide hydrochloride
• IUPAC Traditional name: 1-carbamimidamido-N-(3-fluorophenyl)methanimidamide hydrochloride
• Synonyms: 1-(3-Fluorophenyl)biguanide hydrochloride; 1-(3-Fluorophenyl)biguanide hydrochloride; 1-(3-Fluorophenyl)biguanide hydrochloride 97%; 1-(3-氟苯基)双胍 盐酸盐

Database IDs

• CAS Number: 2267-49-4
• MDL Number: MFCD00203529
• PubChem SID: 160972978; 24880304
• PubChem CID: 2730302

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -3.7277493
• LogD (pH = 7.4): -2.1420968
• Log P: 0.86876506
• Molar Refractivity: 73.1228 cm^3
• Polarizability: 18.59753 Å^3
• Polar Surface Area: 97.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231-235 °C(lit.); 231-235°C

Safety Information

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

Product Information

• Purity: 97%
• Linear Formula: FC6H4NHC=NHNHC=NHNH2 · HCl

DETAILS

Sigma Aldrich - 566519

Packaging
1, 5 g in glass bottle