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[ CAS No. 1028252-13-2 ] {[proInfo.proName]}

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Chemical Structure| 1028252-13-2
Chemical Structure| 1028252-13-2
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Product Details of [ 1028252-13-2 ]

CAS No. :1028252-13-2 MDL No. :MFCD13193317
Formula : C9H5BrClNO Boiling Point : -
Linear Structure Formula :- InChI Key :DNIKNSRKTYSIMS-UHFFFAOYSA-N
M.W : 258.50 Pubchem ID :59423588
Synonyms :

Calculated chemistry of [ 1028252-13-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 57.28
TPSA : 32.86 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) : -6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.98
Log Po/w (XLOGP3) : 2.37
Log Po/w (WLOGP) : 2.94
Log Po/w (MLOGP) : 2.92
Log Po/w (SILICOS-IT) : 3.87
Consensus Log Po/w : 2.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.51
Solubility : 0.0808 mg/ml ; 0.000313 mol/l
Class : Soluble
Log S (Ali) : -2.7
Solubility : 0.515 mg/ml ; 0.00199 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.08
Solubility : 0.00216 mg/ml ; 0.00000834 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.7

Safety of [ 1028252-13-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1028252-13-2 ]

* 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 [ 1028252-13-2 ]
  • Downstream synthetic route of [ 1028252-13-2 ]

[ 1028252-13-2 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 1028252-13-2 ]
  • [ 630420-16-5 ]
Reference: [1] Journal of Medicinal Chemistry, 2014, vol. 57, # 5, p. 1730 - 1752
[2] Journal of Medicinal Chemistry, 2014, vol. 57, # 5, p. 1730 - 1752
  • 2
  • [ 1028252-13-2 ]
  • [ 630420-16-5 ]
Reference: [1] Patent: WO2012/166459, 2012, A1,
  • 3
  • [ 24188-74-7 ]
  • [ 1028252-13-2 ]
Reference: [1] Journal of Medicinal Chemistry, 2014, vol. 57, # 5, p. 1730 - 1752
[2] Patent: US2009/274652, 2009, A1, . Location in patent: Page/Page column 36-37
[3] Patent: US2009/285773, 2009, A1, . Location in patent: Page/Page column 15-16
[4] Patent: US2008/119461, 2008, A1, . Location in patent: Page/Page column 62-63
  • 4
  • [ 1615-02-7 ]
  • [ 1028252-13-2 ]
Reference: [1] Journal of Medicinal Chemistry, 2014, vol. 57, # 5, p. 1730 - 1752
  • 5
  • [ 1028252-11-0 ]
  • [ 1028252-13-2 ]
Reference: [1] Patent: US2008/119461, 2008, A1,
  • 6
  • [ 7499-06-1 ]
  • [ 1028252-13-2 ]
Reference: [1] Patent: US2008/119461, 2008, A1,
  • 7
  • [ 21900-40-3 ]
  • [ 1028252-13-2 ]
Reference: [1] Patent: US2008/119461, 2008, A1,
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