1-(2-amino-5-fluorophenyl)-3-ethylurea

• ChemBase ID: 235757
• Molecular Formular: C9H12FN3O
• Molecular Mass: 197.2094832
• Monoisotopic Mass: 197.09644024
• SMILES: C(=O)(Nc1cc(ccc1N)F)NCC
• Canonical SMILES: CCNC(=O)Nc1cc(F)ccc1N
• InChI: InChI=1S/C9H12FN3O/c1-2-12-9(14)13-8-5-6(10)3-4-7(8)11/h3-5H,2,11H2,1H3,(H2,12,13,14)
• InChIKey: OYARHPUINPNKNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-5-fluorophenyl)-3-ethylurea
• IUPAC Traditional name: 1-(2-amino-5-fluorophenyl)-3-ethylurea
• Synonyms: 1-(2-amino-5-fluorophenyl)-3-ethylurea

Database IDs

• MDL Number: MFCD18304126
• PubChem SID: 164291667
• PubChem CID: 63257004

CALCULATED PROPERTIES

• Acid pKa: 12.829542
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.7706356
• LogD (pH = 7.4): 0.7716561
• Log P: 0.77167064
• Molar Refractivity: 54.1598 cm^3
• Polarizability: 19.046543 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 0.932

Product Information

• Purity: 95%