1-(4-acetylphenyl)-3-(prop-2-yn-1-yl)urea

• ChemBase ID: 262732
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: C(=O)(Nc1ccc(C(=O)C)cc1)NCC#C
• Canonical SMILES: C#CCNC(=O)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C12H12N2O2/c1-3-8-13-12(16)14-11-6-4-10(5-7-11)9(2)15/h1,4-7H,8H2,2H3,(H2,13,14,16)
• InChIKey: HPAYNTOLBRFPJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-acetylphenyl)-3-(prop-2-yn-1-yl)urea
• IUPAC Traditional name: 1-(4-acetylphenyl)-3-(prop-2-yn-1-yl)urea
• Synonyms: 1-(4-acetylphenyl)-3-prop-2-yn-1-ylurea

Database IDs

• MDL Number: MFCD13195867
• PubChem SID: 164318642
• PubChem CID: 45792143

CALCULATED PROPERTIES

• Acid pKa: 12.9408655
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8868173
• LogD (pH = 7.4): 0.8868161
• Log P: 0.8868173
• Molar Refractivity: 62.4774 cm^3
• Polarizability: 22.668785 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 1.691

Product Information

• Purity: 95%