1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]urea

• ChemBase ID: 151098
• Molecular Formular: C13H24N2O5
• Molecular Mass: 288.34006
• Monoisotopic Mass: 288.16852188
• SMILES: CC1(OCC(O1)CNC(=O)NCC1COC(O1)(C)C)C
• Canonical SMILES: O=C(NCC1COC(O1)(C)C)NCC1COC(O1)(C)C
• InChI: InChI=1S/C13H24N2O5/c1-12(2)17-7-9(19-12)5-14-11(16)15-6-10-8-18-13(3,4)20-10/h9-10H,5-8H2,1-4H3,(H2,14,15,16)
• InChIKey: RPNILTMIKUTCIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]urea
• IUPAC Traditional name: 1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]urea
• Synonyms: 1,3-Bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]urea; 1,3-双[(2,2-二甲基-1,3-二氧戊环-4-基)甲基]脲

Database IDs

• CAS Number: 159390-20-2
• MDL Number: MFCD02093624
• PubChem SID: 162245256; 24871945
• PubChem CID: 4452237

CALCULATED PROPERTIES

• Acid pKa: 14.869289
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.15250647
• LogD (pH = 7.4): -0.15250643
• Log P: -0.15250641
• Molar Refractivity: 71.8596 cm^3
• Polarizability: 28.44674 Å^3
• Polar Surface Area: 78.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Empirical Formula (Hill Notation): C13H24N2O5

DETAILS

Sigma Aldrich - 484377

Packaging
5 g in glass bottle