1,3-diethylurea

• ChemBase ID: 139944
• Molecular Formular: C5H12N2O
• Molecular Mass: 116.16158
• Monoisotopic Mass: 116.09496301
• SMILES: CCNC(=O)NCC
• Canonical SMILES: CCNC(=O)NCC
• InChI: InChI=1S/C5H12N2O/c1-3-6-5(8)7-4-2/h3-4H2,1-2H3,(H2,6,7,8)
• InChIKey: ZWAVGZYKJNOTPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethylurea
• IUPAC Traditional name: urea, N,N'-diethyl-
• Synonyms: 1,3-Diethylurea; 1,3-Diethylurea; 1,3-Diethylurea; N,N'-Diethylurea; 1,3-二乙基脲; N,N'-二乙基脲

Database IDs

• CAS Number: 623-76-7
• EC Number: 210-811-3
• MDL Number: MFCD00009028
• Beilstein Number: 1744741
• PubChem SID: 24893320; 162234190
• PubChem CID: 12194

CALCULATED PROPERTIES

• Acid pKa: 15.679271
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.20286585
• LogD (pH = 7.4): -0.20286582
• Log P: -0.20286582
• Molar Refractivity: 32.4332 cm^3
• Polarizability: 12.299049 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-113°C; 112-113 °C(lit.)

Safety Information

• RTECS: YS9354000
• German water hazard class: 3
• TSCA Listed: 否

Pharmacology Properties

• Gene Information: human ... EPHX2(2053)mouse ... Ephx2(13850)

Product Information

• Purity: 95+%; 97%
• Linear Formula: C2H5NHCONHC2H5

DETAILS

Sigma Aldrich - D101087

Packaging
5, 25 g in glass bottle