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

• ChemBase ID: 262728
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: C(=O)(Nc1ccc(cc1)C)NCC#C
• Canonical SMILES: C#CCNC(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C11H12N2O/c1-3-8-12-11(14)13-10-6-4-9(2)5-7-10/h1,4-7H,8H2,2H3,(H2,12,13,14)
• InChIKey: OHSOAMYXSOABOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07296271
• PubChem SID: 164318638
• PubChem CID: 4840410

CALCULATED PROPERTIES

• Acid pKa: 13.873663
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.8425912
• LogD (pH = 7.4): 1.842591
• Log P: 1.8425912
• Molar Refractivity: 57.1158 cm^3
• Polarizability: 20.69016 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 2.2

Product Information

• Purity: 95%