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Basic Information
CAS No.: 5157-15-3
Name: 3a,6a-Diphenyloctahydroimidazo[4,5-d]imidazole-2,5-dione
Molecular Structure:
Molecular Structure of 5157-15-3 (3a,6a-Diphenyloctahydroimidazo[4,5-d]imidazole-2,5-dione)
Formula: C16H14N4O2
Molecular Weight: 294.313
Synonyms: CAS# 5157-15-3;7,8-Diphenylglycoluril;3a,6a-Diphenyltetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione;3a,6a-Diphenylglycoluril;7,8-Diphenylglycoluril;Glycoluril, 7,8-diphenyl-;Imidazo[4,5-d]imidazole-2,5 (1H,3H)-dione, tetrahydro-3a, 6a-diphenyl-;Imidazo(4,5-d)imidazole-2,5(1H,3H)-dione, tetrahydro-3a,6a-diphenyl- (9CI);1-26-00-00148 (Beilstein Handbook Reference);GLYCOLURIL, 3a,6a-DIPHENYL-;3a, 6a-Diphenylglycoluril;1,5-diphenyl-2,4,6,8-tetrazabicyclo[3.3.0]octane-3,7-dione;
Density: 1.35 g/cm3
Melting Point: >300oC
Boiling Point: 677.1 °C at 760mmHg
Flash Point: 277.6 °C
PSA: 82.26000
LogP: 2.63320
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Chemistry

Molecule structure of 3a,6a-Diphenylglycouril (CAS NO.5157-15-3):

IUPAC Name: 3a,6a-Diphenyl-1,3,4,6-tetrahydroimidazo[4,5-d]imidazole-2,5-dione 
Molecular Weight: 294.30796 g/mol
Molecular Formula: C16H14N4O2 
Density: 1.35 g/cm3 
Boiling Point: 677.1 °C at 760 mmHg 
Flash Point: 277.6 °C
Index of Refraction: 1.643
Molar Refractivity: 78.84 cm3
Molar Volume: 217.9 cm3
Surface Tension: 55.4 dyne/cm 
Enthalpy of Vaporization: 99.39 kJ/mol
Vapour Pressure: 3.45E-18 mmHg at 25 °C 
XLogP3-AA: 1
H-Bond Donor: 4
H-Bond Acceptor: 2
Rotatable Bond Count: 2
Tautomer Count: 4
Exact Mass: 294.111676
MonoIsotopic Mass: 294.111676
Topological Polar Surface Area: 82.3
Heavy Atom Count: 22
Canonical SMILES: C1=CC=C(C=C1)C23C(NC(=O)N2)(NC(=O)N3)C4=CC=CC=C4
InChI: InChI=1S/C16H14N4O2/c21-13-17-15(11-7-3-1-4-8-11)16(19-13,20-14(22)18-15)12-9-5-2-6-10-12/h1-10H,(H2,17,19,21)(H2,18,20,22)
InChIKey of 3a,6a-Diphenylglycouril (CAS NO.5157-15-3): WUDVGTHXCLJVJN-UHFFFAOYSA-N

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 320mg/kg (320mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02415,
rat LDLo oral 50mg/kg (50mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 93, Pg. 287, 1948.

Specification

 3a,6a-Diphenylglycouril (CAS NO.5157-15-3) is also named as 1-26-00-00148 (Beilstein Handbook Reference) ; 7,8-Diphenylglycoluril ; BRN 0296281 ; Glycoluril, 7,8-diphenyl- ; NSC 144422 ; NSC 87602 ; Glycoluril, 3a,6a-diphenyl- ; Imidazo(4,5-d)imidazole-2,5(1H,3H)-dione, tetrahydro-3a,6a-diphenyl- (9CI) .