1,3-diphenylurea

• ChemBase ID: 5140
• Molecular Formular: C13H12N2O
• Molecular Mass: 212.24718
• Monoisotopic Mass: 212.09496301
• SMILES: N(C(=O)Nc1ccccc1)c1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)Nc1ccccc1
• InChI: InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)
• InChIKey: GWEHVDNNLFDJLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diphenylurea
• IUPAC Traditional name: diphenylurea; 1,3-diphenylurea
• Synonyms: N,N'-Diphenylurea; 1,3-DIPHENYLUREA; N,N′-Diphenylurea; 1,3-Diphenylurea; 1,3-Diphenylurea; N,N′-Diphenylurea; N,N'-diphenylurea; Carbanilide; CARBANILIDE; N,N'-二苯基脲; N,N′-二苯脲; 碳酰苯胺; 1,3-二苯基脲; 1,3-二苯基脲; 双苯基脲

Database IDs

• CAS Number: 102-07-8
• EC Number: 203-003-7
• MDL Number: MFCD00003017
• Beilstein Number: 782650
• Merck Index: 141785
• PubChem SID: 160968570; 99443967; 24848383; 24866922
• PubChem CID: 7595

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.534016
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.1186547
• LogD (pH = 7.4): 3.118625
• Log P: 3.1186552
• Molar Refractivity: 66.0528 cm^3
• Polarizability: 24.090385 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.1
• LOG S: -3.37
• Solubility (Water): 9.12e-02 g/l

PROPERTIES

Physical Property

• Melting Point: 238-243 °C; 239-241 °C(lit.); 239-241°C; 239-242°C; 240-244°C
• Boiling Point: 260°C; 260°C dec.; 262 °C(lit.); 262°C
• Density: 1.239

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: FD9800000
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

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

Product Information

• Purity: ≥97.0% (HPLC); 95+%; 98%
• Grade: purum
• Linear Formula: (C6H5NH)2CO

DETAILS

MP Biomedicals - 02157869

Crystalline

MP Biomedicals - 05204358

MP Biomedicals Rare Chemical collection

DrugBank - DB07496

Drug information: experimental

Sigma Aldrich - 43040

Biochem/physiol Actions
N,N-Diphenylurea is urea derivative and an anti-viral pharmaceutical.

Sigma Aldrich - 142158

Packaging
25, 100 g in poly bottle

REFERENCES

• Reaction of diarylureas with alcohols and sulfuric acid provides a non-phosgene route to alkyl aryl carbamates: Chem. Ind. (London), 435 (1991). Further reaction with TMS chloride and triethylamine converts these to aryl isocyanates under mild conditions: Angew. Chem. Int. Ed., 7, 941 (1968).