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[ CAS No. 1948-40-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1948-40-9
Chemical Structure| 1948-40-9
Chemical Structure| 1948-40-9
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Product Details of [ 1948-40-9 ]

CAS No. :1948-40-9 MDL No. :MFCD00014670
Formula : C7H4I2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :WHLUEIMENHLCMY-UHFFFAOYSA-N
M.W : 373.91 Pubchem ID :74760
Synonyms :

Calculated chemistry of [ 1948-40-9 ]      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 : 59.29
TPSA : 37.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.72
Log Po/w (XLOGP3) : 3.17
Log Po/w (WLOGP) : 2.41
Log Po/w (MLOGP) : 2.57
Log Po/w (SILICOS-IT) : 3.44
Consensus Log Po/w : 2.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.49
Solubility : 0.012 mg/ml ; 0.0000321 mol/l
Class : Moderately soluble
Log S (Ali) : -3.62
Solubility : 0.0889 mg/ml ; 0.000238 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 : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.66

Safety of [ 1948-40-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1948-40-9 ]

* 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.

  • Upstream synthesis route of [ 1948-40-9 ]
  • Downstream synthetic route of [ 1948-40-9 ]

[ 1948-40-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 123-08-0 ]
  • [ 1948-40-9 ]
  • [ 60032-63-5 ]
Reference: [1] Chemische Berichte, 1895, vol. 28, p. 2410
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