(E)-3-(phenylamino)-1-(phenylimino)urea; 1,3-bis(phenylamino)urea

• ChemBase ID: 103644
• Molecular Formular: C26H26N8O2
• Molecular Mass: 482.53704
• Monoisotopic Mass: 482.21787211
• SMILES: O=C(NNc1ccccc1)NNc1ccccc1.O=C(NNc1ccccc1)/N=N/c1ccccc1
• Canonical SMILES: O=C(/N=N/c1ccccc1)NNc1ccccc1.O=C(NNc1ccccc1)NNc1ccccc1
• InChI: InChI=1S/C13H14N4O.C13H12N4O/c2*18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14-15H,(H2,16,17,18);1-10,14H,(H,16,18)
• InChIKey: WDJPBIRJSVMEKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-3-(phenylamino)-1-(phenylimino)urea; 1,3-bis(phenylamino)urea; 1,3-bis(phenylamino)urea; 3-(phenylamino)-1-(phenylimino)urea
• IUPAC Traditional name: (E)-3-(phenylamino)-1-(phenylimino)urea; 1,5-diphenylcarbazide; 1,5-diphenylcarbazide; 3-(phenylamino)-1-(phenylimino)urea
• Synonyms: Diphenylcarbazone, compound with 1,5-diphenylcarbazide; Phenylazoformic acid 2-phenylhydrazide, compound with 1,5-diphenylcarbazide; Diphenylcarbazone compound with 1,5-diphenylcarbohydrazide; Phenylazoformic acid 2-phenylhydrazide compound with 1,5-Diphenylcarbohydrazide, ACS; DIPHENYLCARBAZONE COMPOUND with S-DIPHENYL CARBAZIDE, ACS; 二苯卡巴腙，与 1,5-二苯基卡巴肼配混; 二苯偶氮碳酰肼，与 1,5-二苯基卡巴肼配混; 二苯偶氮碳酰肼和二苯基碳酰二肼, ACS

Database IDs

• CAS Number: 10329-15-4; 538-62-5
• EC Number: 208-698-0
• MDL Number: MFCD00013218
• Beilstein Number: 6110063
• Merck Index: 143322
• PubChem SID: 162102854
• PubChem CID: 221124

CALCULATED PROPERTIES

• Acid pKa: 12.778579
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 2.8405724
• LogD (pH = 7.4): 2.8405707
• Log P: 2.8405724
• Molar Refractivity: 72.5038 cm^3
• Polarizability: 26.379684 Å^3
• Polar Surface Area: 65.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Solid
• Melting Point: 159-161 °C(lit.); 159-161°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: LQ9420000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 22-24/25; 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: ACS; ACS reagent; REAGENT
• Ignition Residue: ≤0.1%
• Linear Formula: C6H5N=NCONHNHC6H5·(C6H5NHNH)2CO

DETAILS

MP Biomedicals - 02152520

ACS Reagent Grade