[3-(propan-2-yloxy)propyl]urea

• ChemBase ID: 234334
• Molecular Formular: C7H16N2O2
• Molecular Mass: 160.21414
• Monoisotopic Mass: 160.12117776
• SMILES: C(=O)(NCCCOC(C)C)N
• Canonical SMILES: NC(=O)NCCCOC(C)C
• InChI: InChI=1S/C7H16N2O2/c1-6(2)11-5-3-4-9-7(8)10/h6H,3-5H2,1-2H3,(H3,8,9,10)
• InChIKey: GMEFBWTWUVKRDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(propan-2-yloxy)propyl]urea
• IUPAC Traditional name: 3-isopropoxypropylurea
• Synonyms: N-(3-isopropoxypropyl)urea

Database IDs

• MDL Number: MFCD05270832
• PubChem SID: 164290244
• PubChem CID: 2103930

CALCULATED PROPERTIES

• Acid pKa: 15.690463
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.3537906
• LogD (pH = 7.4): -0.35379058
• Log P: -0.35379058
• Molar Refractivity: 43.1156 cm^3
• Polarizability: 16.690102 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.019

Product Information

• Purity: 95%