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[ CAS No. 59772-48-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 59772-48-4
Chemical Structure| 59772-48-4
Chemical Structure| 59772-48-4
Structure of 59772-48-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 59772-48-4 ]

CAS No. :59772-48-4 MDL No. :MFCD11100175
Formula : C6H3BrClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :QSRMCGRAEBIWOH-UHFFFAOYSA-N
M.W : 236.45 Pubchem ID :25242101
Synonyms :

Calculated chemistry of [ 59772-48-4 ]

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 : 0.0
Molar Refractivity : 47.97
TPSA : 45.82 Ų

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) : -5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.64
Log Po/w (XLOGP3) : 3.07
Log Po/w (WLOGP) : 3.01
Log Po/w (MLOGP) : 3.04
Log Po/w (SILICOS-IT) : 1.02
Consensus Log Po/w : 2.36

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.58
Solubility : 0.0625 mg/ml ; 0.000264 mol/l
Class : Soluble
Log S (Ali) : -3.7
Solubility : 0.0473 mg/ml ; 0.0002 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.25
Solubility : 0.132 mg/ml ; 0.000558 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.93

Safety of [ 59772-48-4 ]

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 [ 59772-48-4 ]

* 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 [ 59772-48-4 ]
  • Downstream synthetic route of [ 59772-48-4 ]

[ 59772-48-4 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 59772-49-5 ]
  • [ 59772-48-4 ]
Reference: [1] Organic Letters, 2009, vol. 11, # 5, p. 1051 - 1054
  • 2
  • [ 635-22-3 ]
  • [ 59772-48-4 ]
Reference: [1] Atti della Accademia Nazionale dei Lincei, Classe di Scienze Fisiche, Matematiche e Naturali, Rendiconti, 1908, vol. <5> 17 I, p. 473
[2] Atti della Accademia Nazionale dei Lincei, Classe di Scienze Fisiche, Matematiche e Naturali, Rendiconti, 1908, vol. <5> 17 I, p. 473
  • 3
  • [ 861525-56-6 ]
  • [ 59772-48-4 ]
Reference: [1] Atti della Accademia Nazionale dei Lincei, Classe di Scienze Fisiche, Matematiche e Naturali, Rendiconti, 1908, vol. <5> 17 I, p. 473
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