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[ CAS No. 19755-53-4 ] {[proInfo.proName]}

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Chemical Structure| 19755-53-4
Chemical Structure| 19755-53-4
Structure of 19755-53-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 19755-53-4 ]

CAS No. :19755-53-4 MDL No. :MFCD00955613
Formula : C5H3BrN2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :ZCCUFLITCDHRMG-UHFFFAOYSA-N
M.W : 202.99 Pubchem ID :555054
Synonyms :

Calculated chemistry of [ 19755-53-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.76
TPSA : 58.71 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.18
Log Po/w (XLOGP3) : 1.71
Log Po/w (WLOGP) : 1.75
Log Po/w (MLOGP) : 0.04
Log Po/w (SILICOS-IT) : -0.05
Consensus Log Po/w : 0.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.55
Solubility : 0.567 mg/ml ; 0.00279 mol/l
Class : Soluble
Log S (Ali) : -2.56
Solubility : 0.561 mg/ml ; 0.00276 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.26
Solubility : 1.11 mg/ml ; 0.00546 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.08

Safety of [ 19755-53-4 ]

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

Application In Synthesis of [ 19755-53-4 ]

* 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 [ 19755-53-4 ]
  • Downstream synthetic route of [ 19755-53-4 ]

[ 19755-53-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 19755-53-4 ]
  • [ 42242-11-5 ]
Reference: [1] Journal of the Chemical Society, 1952, p. 2042,2044
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