(3-hydroxypropyl)urea

• ChemBase ID: 275372
• Molecular Formular: C4H10N2O2
• Molecular Mass: 118.1344
• Monoisotopic Mass: 118.07422757
• SMILES: C(=O)(NCCCO)N
• Canonical SMILES: NC(=O)NCCCO
• InChI: InChI=1S/C4H10N2O2/c5-4(8)6-2-1-3-7/h7H,1-3H2,(H3,5,6,8)
• InChIKey: DNPHEDNKXRMPAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01676014
• PubChem SID: 164331282
• PubChem CID: 204506

CALCULATED PROPERTIES

• Acid pKa: 15.302739
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -1.7703001
• LogD (pH = 7.4): -1.7703
• Log P: -1.7703
• Molar Refractivity: 29.197 cm^3
• Polarizability: 11.148921 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.469

Product Information

• Purity: 95%