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[ CAS No. 52273-53-7 ] {[proInfo.proName]}

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Chemical Structure| 52273-53-7
Chemical Structure| 52273-53-7
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Product Details of [ 52273-53-7 ]

CAS No. :52273-53-7 MDL No. :MFCD11111446
Formula : C7H5I3O Boiling Point : -
Linear Structure Formula :- InChI Key :ZEMRYPUNHUWEPE-UHFFFAOYSA-N
M.W : 485.83 Pubchem ID :53401071
Synonyms :

Calculated chemistry of [ 52273-53-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 70.72
TPSA : 20.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.52
Log Po/w (XLOGP3) : 2.99
Log Po/w (WLOGP) : 2.84
Log Po/w (MLOGP) : 4.14
Log Po/w (SILICOS-IT) : 4.58
Consensus Log Po/w : 3.41

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.07
Solubility : 0.0041 mg/ml ; 0.00000844 mol/l
Class : Moderately soluble
Log S (Ali) : -3.08
Solubility : 0.405 mg/ml ; 0.000834 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.91
Solubility : 0.00592 mg/ml ; 0.0000122 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.87

Safety of [ 52273-53-7 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 52273-53-7 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 52273-53-7 ]

[ 52273-53-7 ] Synthesis Path-Downstream   1~6

YieldReaction ConditionsOperation in experiment
3,4,5-Trijodbenzylchlorid 17, NaBH4;
  • 2
  • [ 52273-53-7 ]
  • (3,4,5-triiodophenyl)methanamine [ No CAS ]
YieldReaction ConditionsOperation in experiment
57% Stage #1: (3,4,5-triiodophenyl)methanol With diphenyl phosphoryl azide In tetrahydrofuran at 25℃; for 24h; Stage #2: With triphenylphosphine In lithium hydroxide monohydrate at 80℃; for 0.166667h; Microwave irradiation; Intermediate 127: (3,4,5-triiodophenyl)methanamine To a cloudy solution of (3,4,5-triiodophenyl)methanol (750 mg, 1.0 equiv) in THF (7.5 mL) was added diphenyl phosphorazidate (498 μL, 1.5 equiv) and DBU (346 μL, 1.5 equiv). The reaction was stirred at 25 °C for 24 h. Then triphenylphosphine (688 mg, 1.7 equiv) was added in one portion followed by water (2.78 mL, 100 equiv). After 20 min, when gaz evolution stopped, the reaction mixture was subjected to microwave irradiation at 80 °C for 10 min. The reaction mixture was diluted with EtOAc (75 mL), washed with water (3 x 75 mL). The combined aqueous layers were extracted with EtOAc (3 x 100 mL), and the resulting organics layers were with washed brine (100 mL), dried over sodium sulfate and concentrated to dryness. The crude was taken up in EtOAc (5 mL), triturated and filtrated to obtain a white solid (425 mg, 57%). M/Z (M+H)+: 485.7.
  • 3
  • [ 52273-53-7 ]
  • 2,2,2-trifluoro-N-(3,4,5-triiodobenzyl)acetamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: diphenyl phosphoryl azide / tetrahydrofuran / 24 h / 25 °C 1.2: 0.17 h / 80 °C / Microwave irradiation 2.1: 2.75 h / 0 - 25 °C
  • 4
  • [ 52273-53-7 ]
  • 2,2,2-trifluoro-N-(3,4,5-triiodo-2-nitrobenzyl)acetamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: diphenyl phosphoryl azide / tetrahydrofuran / 24 h / 25 °C 1.2: 0.17 h / 80 °C / Microwave irradiation 2.1: 2.75 h / 0 - 25 °C 3.1: HNO3 / 0.5 h / 0 °C
  • 5
  • [ 52273-53-7 ]
  • N-(2-amino-3,4,5-triiodobenzyl)-2,2,2-trifluoroacetamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: diphenyl phosphoryl azide / tetrahydrofuran / 24 h / 25 °C 1.2: 0.17 h / 80 °C / Microwave irradiation 2.1: 2.75 h / 0 - 25 °C 3.1: HNO3 / 0.5 h / 0 °C 4.1: iron(0); ammonia hydrochloride / lithium hydroxide monohydrate; methanol / 2 h / 25 °C
  • 6
  • [ 52273-53-7 ]
  • 6-(aminomethyl)-2,3,4-triiodoaniline [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1.1: diphenyl phosphoryl azide / tetrahydrofuran / 24 h / 25 °C 1.2: 0.17 h / 80 °C / Microwave irradiation 2.1: 2.75 h / 0 - 25 °C 3.1: HNO3 / 0.5 h / 0 °C 4.1: iron(0); ammonia hydrochloride / lithium hydroxide monohydrate; methanol / 2 h / 25 °C 5.1: sodium hydroxide; lithium hydroxide monohydrate / methanol / 22 h / 25 °C
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