1,3-dicyclohexylurea

• ChemBase ID: 126996
• Molecular Formular: C13H24N2O
• Molecular Mass: 224.34246
• Monoisotopic Mass: 224.1888634
• SMILES: O=C(NC1CCCCC1)NC1CCCCC1
• Canonical SMILES: O=C(NC1CCCCC1)NC1CCCCC1
• InChI: InChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16)
• InChIKey: ADFXKUOMJKEIND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dicyclohexylurea
• IUPAC Traditional name: dicyclohexylurea
• Synonyms: Dicyclohexylurea; 1,3-Dicyclohexylurea; N,N′-Dicyclohexylurea; N,N'-Dicyclohexylurea; 1,3-Dicyclohexylurea; 1,3-二环己基脲; N,N'-二环己基脲

Database IDs

• CAS Number: 2387-23-7
• EC Number: 219-213-7
• MDL Number: MFCD00003829
• PubChem SID: 24894186; 162221319
• PubChem CID: 4277
• CHEMBL: 1458
• Chemspider ID: 4126
• Wikipedia Title: Dicyclohexylurea

CALCULATED PROPERTIES

• Acid pKa: 15.475547
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.6820583
• LogD (pH = 7.4): 2.6820593
• Log P: 2.6820593
• Molar Refractivity: 64.9644 cm^3
• Polarizability: 25.558384 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230-233 °C; 230-233°C; 232-233 °C(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-51/53
• Safety Statements: 61; S24/25
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

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

Product Information

• Purity: 95+%; 98%
• Linear Formula: C6H11NHCONHC6H11

DETAILS

Sigma Aldrich - D80800

Packaging
25 g in poly bottle