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[ CAS No. 35674-20-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 35674-20-5
Chemical Structure| 35674-20-5
Chemical Structure| 35674-20-5
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Quality Control of [ 35674-20-5 ]

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Product Details of [ 35674-20-5 ]

CAS No. :35674-20-5 MDL No. :MFCD01661254
Formula : C7H4I2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :DFYULHRIYLAUJM-UHFFFAOYSA-N
M.W : 373.91 Pubchem ID :215424
Synonyms :

Calculated chemistry of [ 35674-20-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 58.84
TPSA : 37.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.74
Log Po/w (XLOGP3) : 2.75
Log Po/w (WLOGP) : 2.59
Log Po/w (MLOGP) : 3.38
Log Po/w (SILICOS-IT) : 3.15
Consensus Log Po/w : 2.72

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -4.23
Solubility : 0.0221 mg/ml ; 0.0000591 mol/l
Class : Moderately soluble
Log S (Ali) : -3.19
Solubility : 0.242 mg/ml ; 0.000648 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.61
Solubility : 0.0909 mg/ml ; 0.000243 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.7

Safety of [ 35674-20-5 ]

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 [ 35674-20-5 ]

* 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 [ 35674-20-5 ]

[ 35674-20-5 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 116529-62-5 ]
  • [ 35674-20-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: ferrosulfate; ammonia 2: diluted KOH-solution; iodine 3: sulfuric acid; alcohol; sodium nitrite / Diazotization
  • 2
  • [ 20776-54-9 ]
  • [ 35674-20-5 ]
  • 3
  • [ 2122-63-6 ]
  • [ 35674-20-5 ]
YieldReaction ConditionsOperation in experiment
75% With sulfuric acid; potassium iodide; sodium nitrite
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