(3-methoxypropyl)urea

• ChemBase ID: 42140
• Molecular Formular: C5H12N2O2
• Molecular Mass: 132.16098
• Monoisotopic Mass: 132.08987763
• SMILES: C(=O)(NCCCOC)N
• Canonical SMILES: COCCCNC(=O)N
• InChI: InChI=1S/C5H12N2O2/c1-9-4-2-3-7-5(6)8/h2-4H2,1H3,(H3,6,7,8)
• InChIKey: SJCBTGYXKOFNHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methoxypropyl)urea
• IUPAC Traditional name: 3-methoxypropylurea
• Synonyms: N-(3-Methoxypropyl)urea

Database IDs

• CAS Number: 1119-61-5
• MDL Number: MFCD03425804
• PubChem SID: 162046903
• PubChem CID: 2064040

CALCULATED PROPERTIES

• Log P: -1.1271735
• Molar Refractivity: 33.9482 cm^3
• Polarizability: 13.035618 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.530819
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1271735
• LogD (pH = 7.4): -1.1271735

PROPERTIES

Physical Property

• Melting Point: 76 - 78 °C; 76-78°C
• Hydrophobicity(logP): -0.857

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%