(1-methoxypropan-2-yl)urea

• ChemBase ID: 234685
• Molecular Formular: C5H12N2O2
• Molecular Mass: 132.16098
• Monoisotopic Mass: 132.08987763
• SMILES: C(=O)(NC(COC)C)N
• Canonical SMILES: CC(NC(=O)N)COC
• InChI: InChI=1S/C5H12N2O2/c1-4(3-9-2)7-5(6)8/h4H,3H2,1-2H3,(H3,6,7,8)
• InChIKey: LWKISYQIMODBPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methoxypropan-2-yl)urea
• IUPAC Traditional name: 1-methoxypropan-2-ylurea
• Synonyms: N-(2-methoxy-1-methylethyl)urea

Database IDs

• MDL Number: MFCD06336969
• PubChem SID: 164290595
• PubChem CID: 3684317

CALCULATED PROPERTIES

• Acid pKa: 15.3757305
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.7705583
• LogD (pH = 7.4): -0.7705583
• Log P: -0.7705583
• Molar Refractivity: 33.5016 cm^3
• Polarizability: 13.035618 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): -0.837

Product Information

• Purity: 95%