1,3-diethyl-1,3-diphenylurea

• ChemBase ID: 108638
• Molecular Formular: C17H20N2O
• Molecular Mass: 268.3535
• Monoisotopic Mass: 268.15756327
• SMILES: CCN(C(=O)N(CC)c1ccccc1)c1ccccc1
• Canonical SMILES: CCN(C(=O)N(c1ccccc1)CC)c1ccccc1
• InChI: InChI=1S/C17H20N2O/c1-3-18(15-11-7-5-8-12-15)17(20)19(4-2)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3
• InChIKey: PZIMIYVOZBTARW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl-1,3-diphenylurea
• IUPAC Traditional name: diethyl diphenyl urea; centralite
• Synonyms: 1,3-Diethyl-1,3-diphenylurea; sym-DIETHYLDIPHENYLUREA; Ethyl centralite; Centralite; 1,3-二乙基-1,3-二苯基脲

Database IDs

• CAS Number: 85-98-3
• EC Number: 201-645-2
• MDL Number: MFCD00035794
• PubChem SID: 24863178; 162094462
• PubChem CID: 6828
• Chemspider ID: 6567
• Wikipedia Title: Centralite

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.560403
• LogD (pH = 7.4): 3.560403
• Log P: 3.560403
• Molar Refractivity: 81.7818 cm^3
• Polarizability: 31.469484 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone, ethanol and benzene; Insoluble in water
• Apperance: White to light grey crystalline powder
• Melting Point: 73°C; 73-75 °C(lit.)
• Boiling Point: 326°C
• Density: 0.8/cm^3
• Vapor Density: 9.3 (vs air)

Safety Information

• RTECS: FE0350000
• German water hazard class: 2
• Safety Statements: 22-24/25; R

Pharmacology Properties

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

Product Information

• Purity: 99%
• Linear Formula: [C6H5N(C2H5)]2CO

DETAILS

MP Biomedicals - 05208154

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 372889

Packaging
100 g in poly bottle