1-(4-acetylphenyl)-3-cyclopropylurea

• ChemBase ID: 256478
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: C(=O)(NC1CC1)Nc1ccc(C(=O)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)C)NC1CC1
• InChI: InChI=1S/C12H14N2O2/c1-8(15)9-2-4-10(5-3-9)13-12(16)14-11-6-7-11/h2-5,11H,6-7H2,1H3,(H2,13,14,16)
• InChIKey: BPNJCCGZEFCFTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-acetylphenyl)-3-cyclopropylurea
• IUPAC Traditional name: 1-(4-acetylphenyl)-3-cyclopropylurea
• Synonyms: N-(4-acetylphenyl)-N'-cyclopropylurea

Database IDs

• MDL Number: MFCD06117650
• PubChem SID: 164312388
• PubChem CID: 17380934

CALCULATED PROPERTIES

• Acid pKa: 12.99539
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1242988
• LogD (pH = 7.4): 1.1242977
• Log P: 1.1242988
• Molar Refractivity: 62.1084 cm^3
• Polarizability: 23.038094 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 1.445

Product Information

• Purity: 95%