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

• ChemBase ID: 253931
• Molecular Formular: C12H17N3O2
• Molecular Mass: 235.28228
• Monoisotopic Mass: 235.1320768
• SMILES: C(=O)(Nc1ccc(N)cc1)NCC1OCCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N)NCC1CCCO1
• InChI: InChI=1S/C12H17N3O2/c13-9-3-5-10(6-4-9)15-12(16)14-8-11-2-1-7-17-11/h3-6,11H,1-2,7-8,13H2,(H2,14,15,16)
• InChIKey: PBXAKOQQFUMWLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12412719
• PubChem SID: 164309841
• PubChem CID: 43414945

CALCULATED PROPERTIES

• Acid pKa: 15.092667
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.6818414
• LogD (pH = 7.4): 0.69063646
• Log P: 0.69074976
• Molar Refractivity: 67.4495 cm^3
• Polarizability: 24.824673 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 0.46

Product Information

• Purity: 95%