3-amino-1-(4-fluorophenyl)urea hydrochloride

• ChemBase ID: 94656
• Molecular Formular: C7H9ClFN3O
• Molecular Mass: 205.6172632
• Monoisotopic Mass: 205.04181782
• SMILES: N(c1ccc(cc1)F)C(=O)NN.Cl
• Canonical SMILES: NNC(=O)Nc1ccc(cc1)F.Cl
• InChI: InChI=1S/C7H8FN3O.ClH/c8-5-1-3-6(4-2-5)10-7(12)11-9;/h1-4H,9H2,(H2,10,11,12);1H
• InChIKey: GJCCNYOFYLEBNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(4-fluorophenyl)urea hydrochloride
• IUPAC Traditional name: 3-amino-1-(4-fluorophenyl)urea hydrochloride
• Synonyms: 4-(4-Fluorophenyl)semicarbazide hydrochloride 97%

Database IDs

• MDL Number: MFCD00070643
• PubChem SID: 162081310
• PubChem CID: 14720970

CALCULATED PROPERTIES

• Acid pKa: 13.116554
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.7225711
• LogD (pH = 7.4): 0.7236227
• Log P: 0.72363687
• Molar Refractivity: 44.2982 cm^3
• Polarizability: 15.667969 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210-213°C

Safety Information

• Storage Warning: Irritant