1-carbamimidamido-N-(2-fluorophenyl)methanimidamide hydrochloride

• ChemBase ID: 9670
• Molecular Formular: C8H11ClFN5
• Molecular Mass: 231.6578432
• Monoisotopic Mass: 231.06870128
• SMILES: c1ccc(c(c1)NC(=N)NC(=N)N)F.Cl
• Canonical SMILES: NC(=N)NC(=N)Nc1ccccc1F.Cl
• InChI: InChI=1S/C8H10FN5.ClH/c9-5-3-1-2-4-6(5)13-8(12)14-7(10)11;/h1-4H,(H6,10,11,12,13,14);1H
• InChIKey: YUQPLHJDRXWUON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-carbamimidamido-N-(2-fluorophenyl)methanimidamide hydrochloride
• IUPAC Traditional name: 1-carbamimidamido-N-(2-fluorophenyl)methanimidamide hydrochloride
• Synonyms: 1-(2-Fluorophenyl)biguanide hydrochloride; 1-(2-Fluorophenyl)biguanide hydrochloride 97%; 1-(2-Fluorophenyl)biguanide hydrochloride; 1-(2-氟苯基)双胍 盐酸盐

Database IDs

• CAS Number: 66088-51-5
• MDL Number: MFCD00236682
• PubChem SID: 24880289; 160972977
• PubChem CID: 11345275

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -3.4671152
• LogD (pH = 7.4): -1.7741082
• Log P: 0.86876506
• Molar Refractivity: 73.1228 cm^3
• Polarizability: 18.598536 Å^3
• Polar Surface Area: 97.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237-241 °C(lit.); 237-241°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 - 566314

Packaging
1, 5 g in glass bottle