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

• ChemBase ID: 81311
• Molecular Formular: C4H6N2O
• Molecular Mass: 98.10324
• Monoisotopic Mass: 98.04801282
• SMILES: O=C(NCC#C)N
• Canonical SMILES: NC(=O)NCC#C
• InChI: InChI=1S/C4H6N2O/c1-2-3-6-4(5)7/h1H,3H2,(H3,5,6,7)
• InChIKey: LJPYJRMMPVFEKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (prop-2-yn-1-yl)urea
• IUPAC Traditional name: prop-2-yn-1-ylurea
• Synonyms: N-prop-2-ynylurea; 1-(Prop-2-yn-1-yl)urea

Database IDs

• CAS Number: 5221-62-5
• MDL Number: MFCD00052817
• PubChem SID: 162068430
• PubChem CID: 2777182

CALCULATED PROPERTIES

• Acid pKa: 14.775093
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.91207474
• LogD (pH = 7.4): -0.91207474
• Log P: -0.91207474
• Molar Refractivity: 25.6195 cm^3
• Polarizability: 9.3891 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C; 129-131°C
• Hydrophobicity(logP): -0.704

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 97%