1-phenyl-3-(prop-2-yn-1-yl)urea

• ChemBase ID: 262729
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: C(=O)(Nc1ccccc1)NCC#C
• Canonical SMILES: C#CCNC(=O)Nc1ccccc1
• InChI: InChI=1S/C10H10N2O/c1-2-8-11-10(13)12-9-6-4-3-5-7-9/h1,3-7H,8H2,(H2,11,12,13)
• InChIKey: LPMOFOYPMBQANL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11756585
• PubChem SID: 164318639
• PubChem CID: 14344959

CALCULATED PROPERTIES

• Acid pKa: 13.501288
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.3291698
• LogD (pH = 7.4): 1.3291694
• Log P: 1.3291698
• Molar Refractivity: 52.0746 cm^3
• Polarizability: 18.92631 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 1.701

Product Information

• Purity: 95%