(1,4-dioxan-2-ylmethyl)urea

• ChemBase ID: 284631
• Molecular Formular: C6H12N2O3
• Molecular Mass: 160.17108
• Monoisotopic Mass: 160.08479225
• SMILES: C(=O)(NCC1OCCOC1)N
• Canonical SMILES: NC(=O)NCC1COCCO1
• InChI: InChI=1S/C6H12N2O3/c7-6(9)8-3-5-4-10-1-2-11-5/h5H,1-4H2,(H3,7,8,9)
• InChIKey: BBYIGNMKYDFFMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,4-dioxan-2-ylmethyl)urea
• IUPAC Traditional name: 1,4-dioxan-2-ylmethylurea
• Synonyms: (1,4-dioxan-2-ylmethyl)urea

Database IDs

• MDL Number: MFCD12823540
• PubChem SID: 180670162
• PubChem CID: 54596085

CALCULATED PROPERTIES

• Acid pKa: 15.054763
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3458667
• LogD (pH = 7.4): -1.3458667
• Log P: -1.3458667
• Molar Refractivity: 37.8275 cm^3
• Polarizability: 14.906121 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.498

Product Information

• Purity: 95%