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[ CAS No. 1257231-51-8 ] {[proInfo.proName]}

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Chemical Structure| 1257231-51-8
Chemical Structure| 1257231-51-8
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Product Details of [ 1257231-51-8 ]

CAS No. :1257231-51-8 MDL No. :MFCD18398802
Formula : C8H6BrIO2 Boiling Point : -
Linear Structure Formula :- InChI Key :FKMRYNGFIBQMMZ-UHFFFAOYSA-N
M.W : 340.94 Pubchem ID :50907358
Synonyms :

Calculated chemistry of [ 1257231-51-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 58.14
TPSA : 26.3 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) : -6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.59
Log Po/w (XLOGP3) : 3.12
Log Po/w (WLOGP) : 2.84
Log Po/w (MLOGP) : 3.52
Log Po/w (SILICOS-IT) : 3.34
Consensus Log Po/w : 3.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.16
Solubility : 0.0237 mg/ml ; 0.0000696 mol/l
Class : Moderately soluble
Log S (Ali) : -3.34
Solubility : 0.155 mg/ml ; 0.000456 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.24
Solubility : 0.0195 mg/ml ; 0.0000573 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.9

Safety of [ 1257231-51-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1257231-51-8 ]

* 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 [ 1257231-51-8 ]
  • Downstream synthetic route of [ 1257231-51-8 ]

[ 1257231-51-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1257231-51-8 ]
  • [ 107317-58-8 ]
Reference: [1] Patent: WO2018/39386, 2018, A1, . Location in patent: Page/Page column 236; 237
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