1-(4-aminophenyl)-3-(furan-2-ylmethyl)urea

• ChemBase ID: 253932
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: C(=O)(Nc1ccc(N)cc1)NCc1occc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N)NCc1ccco1
• InChI: InChI=1S/C12H13N3O2/c13-9-3-5-10(6-4-9)15-12(16)14-8-11-2-1-7-17-11/h1-7H,8,13H2,(H2,14,15,16)
• InChIKey: ZYEOOUADZDVQBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminophenyl)-3-(furan-2-ylmethyl)urea
• IUPAC Traditional name: 1-(4-aminophenyl)-3-(furan-2-ylmethyl)urea
• Synonyms: 1-(4-aminophenyl)-3-(furan-2-ylmethyl)urea

Database IDs

• MDL Number: MFCD12528917
• PubChem SID: 164309842
• PubChem CID: 43414946

CALCULATED PROPERTIES

• Acid pKa: 15.024136
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.0498186
• LogD (pH = 7.4): 1.0567908
• Log P: 1.0568805
• Molar Refractivity: 66.1983 cm^3
• Polarizability: 23.95203 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.818

Product Information

• Purity: 95%