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[ CAS No. 220780-57-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 220780-57-4
Chemical Structure| 220780-57-4
Chemical Structure| 220780-57-4
Structure of 220780-57-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 220780-57-4 ]

CAS No. :220780-57-4 MDL No. :MFCD09834813
Formula : C4H2BrNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :RXGNLDFDLLMAJZ-UHFFFAOYSA-N
M.W : 175.97 Pubchem ID :14880838
Synonyms :

Calculated chemistry of [ 220780-57-4 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 29.59
TPSA : 43.1 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.15
Log Po/w (XLOGP3) : 1.19
Log Po/w (WLOGP) : 1.25
Log Po/w (MLOGP) : -0.17
Log Po/w (SILICOS-IT) : 1.75
Consensus Log Po/w : 1.04

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.08
Solubility : 1.47 mg/ml ; 0.00837 mol/l
Class : Soluble
Log S (Ali) : -1.69
Solubility : 3.58 mg/ml ; 0.0204 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.04
Solubility : 1.62 mg/ml ; 0.0092 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.21

Safety of [ 220780-57-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 220780-57-4 ]

* 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 [ 220780-57-4 ]
  • Downstream synthetic route of [ 220780-57-4 ]

[ 220780-57-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 25742-00-1 ]
  • [ 220780-57-4 ]
Reference: [1] Patent: WO2010/36632, 2010, A1, . Location in patent: Page/Page column 212
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