3-ethyl-1-(3-hydroxypropyl)urea

• ChemBase ID: 270417
• Molecular Formular: C6H14N2O2
• Molecular Mass: 146.18756
• Monoisotopic Mass: 146.1055277
• SMILES: C(=O)(NCCCO)NCC
• Canonical SMILES: OCCCNC(=O)NCC
• InChI: InChI=1S/C6H14N2O2/c1-2-7-6(10)8-4-3-5-9/h9H,2-5H2,1H3,(H2,7,8,10)
• InChIKey: KGRHIUPOERZWSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-(3-hydroxypropyl)urea
• IUPAC Traditional name: 3-ethyl-1-(3-hydroxypropyl)urea
• Synonyms: 3-ethyl-1-(3-hydroxypropyl)urea

Database IDs

• MDL Number: MFCD00091965
• PubChem SID: 164326327
• PubChem CID: 4113675

CALCULATED PROPERTIES

• Acid pKa: 15.2725725
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -1.1898161
• LogD (pH = 7.4): -1.189816
• Log P: -1.189816
• Molar Refractivity: 38.8423 cm^3
• Polarizability: 14.792 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): -0.184

Product Information

• Purity: 95%