1,3,4,6-tetrachloro-3a,6a-diphenyl-octahydroimidazo[4,5-d]imidazolidine-2,5-dione

• ChemBase ID: 107946
• Molecular Formular: C16H10Cl4N4O2
• Molecular Mass: 432.0882
• Monoisotopic Mass: 429.9557863
• SMILES: ClN1C(=O)N(Cl)C2(N(Cl)C(=O)N(Cl)C12c1ccccc1)c1ccccc1
• Canonical SMILES: ClN1C(=O)N(C2(C1(c1ccccc1)N(Cl)C(=O)N2Cl)c1ccccc1)Cl
• InChI: InChI=1S/C16H10Cl4N4O2/c17-21-13(25)23(19)16(12-9-5-2-6-10-12)15(21,11-7-3-1-4-8-11)22(18)14(26)24(16)20/h1-10H
• InChIKey: FJQZXCPWAGYPSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,4,6-tetrachloro-3a,6a-diphenyl-octahydroimidazo[4,5-d]imidazolidine-2,5-dione
• IUPAC Traditional name: iodo-gen
• Synonyms: NSC 4462; 1,3,4,6-Tetrachloro-3α,6α-diphenylglycouril; 1,3,4,6-TETRACHLORO-3α,6α-DIPHENYLGLYCOURIL; Iodo-Gen®（Pierce Chemical Company 的商标）; 1,3,4,6-四氯-3α,6α-二苯基甘脲

Database IDs

• CAS Number: 51592-06-4
• MDL Number: MFCD00027367
• PubChem SID: 24899904; 162090130
• PubChem CID: 40065

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.2706366
• LogD (pH = 7.4): 5.2706366
• Log P: 5.2706366
• Molar Refractivity: 100.2258 cm^3
• Polarizability: 38.106476 Å^3
• Polar Surface Area: 47.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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
• Storage Temperature: 2-8°C

DETAILS

MP Biomedicals - 05205561

MP Biomedicals Rare Chemical collection

Sigma Aldrich - T0656

包装
1 g in glass bottle
250 mg in glass bottle
Application
Iodination reagent used in radioiodination acting as an oxidative agent1,2Reagent involved in comparison studies with chloramine-T3Reagent used for oxidation of urazoles4
法律信息
Iodo-Gen 注册商标 Pierce Biotechnology, Inc.