1,3-bis[4-nitro(2H4)phenyl]urea

• ChemBase ID: 157006
• Molecular Formular: C13H10N4O5
• Molecular Mass: 302.2423
• Monoisotopic Mass: 302.06511944
• SMILES: c1cc(ccc1NC(=O)Nc1ccc(cc1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: O=C(Nc1ccc(cc1)[N+](=O)[O-])Nc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H10N4O5/c18-13(14-9-1-5-11(6-2-9)16(19)20)15-10-3-7-12(8-4-10)17(21)22/h1-8H,(H2,14,15,18)
• InChIKey: JEZZOKXIXNSKQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis[4-nitro(^2H₄)phenyl]urea
• IUPAC Traditional name: 1,3-bis[4-nitro(^2H₄)phenyl]urea
• Synonyms: BNPH-d8; 4,4′-Dinitrocarbanilide-d8; N,N′-Bis(4-nitrophenyl)urea-d8; DNC-d8; N,N'-Bis(p-nitrophenyl)urea-d8; 4,4'-Dinitrocarbanilide-d8; 4,4'-Dinitrodiphenylurea-d8; DNC-d8; N,N'-Di(p-nitrophenyl)urea-d8; NSC 101086-d8; 1,3-Bis(4-nitrophenyl)urea-d8; 4,4′-二硝基碳酰替苯胺-d8; N,N′-二(4-硝基苯基)脲-d8

Database IDs

• CAS Number: 1156508-87-0
• MDL Number: MFCD06656252
• PubChem SID: 162251143
• PubChem CID: 71312388

CALCULATED PROPERTIES

• Acid pKa: 10.99142
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9986222
• LogD (pH = 7.4): 2.9985178
• Log P: 2.9986236
• Molar Refractivity: 80.7022 cm^3
• Polarizability: 27.997236 Å^3
• Polar Surface Area: 132.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Yellow Solid
• Melting Point: >300°C
• Mass Shift: M+8

Safety Information

• Storage Condition: Refrigerator
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C13D8H2N4O5

DETAILS

Sigma Aldrich - 34214

Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC

Toronto Research Chemicals - B508502

The active labelled component of the antifertility agent nicarbazin, in chicken, duck, and goose plasma.

REFERENCES

• Primus, T.M., et al.: J. Agric. Food Chem., 49, 3589 (1956)
• Polin, D., et al.: Poultry Sci., 35, 1367 (1956)