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[ CAS No. 887250-14-8 ] {[proInfo.proName]}

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Chemical Structure| 887250-14-8
Chemical Structure| 887250-14-8
Structure of 887250-14-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 887250-14-8 ]

CAS No. :887250-14-8 MDL No. :MFCD21609331
Formula : C11H10BrNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :OJAYNCRLFMCJIQ-UHFFFAOYSA-N
M.W : 284.11 Pubchem ID :57423475
Synonyms :

Calculated chemistry of [ 887250-14-8 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.18
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 64.4
TPSA : 65.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.73
Log Po/w (XLOGP3) : 3.44
Log Po/w (WLOGP) : 2.96
Log Po/w (MLOGP) : 1.78
Log Po/w (SILICOS-IT) : 2.53
Consensus Log Po/w : 2.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.99
Solubility : 0.0293 mg/ml ; 0.000103 mol/l
Class : Soluble
Log S (Ali) : -4.5
Solubility : 0.00908 mg/ml ; 0.0000319 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.26
Solubility : 0.0157 mg/ml ; 0.0000553 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.77

Safety of [ 887250-14-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 887250-14-8 ]

* 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 [ 887250-14-8 ]
  • Downstream synthetic route of [ 887250-14-8 ]

[ 887250-14-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 623-50-7 ]
  • [ 105942-08-3 ]
  • [ 887250-14-8 ]
Reference: [1] Patent: EP1849465, 2007, A1, . Location in patent: Page/Page column 70
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