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[ CAS No. 108485-13-8 ] {[proInfo.proName]}

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Chemical Structure| 108485-13-8
Chemical Structure| 108485-13-8
Structure of 108485-13-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 108485-13-8 ]

CAS No. :108485-13-8 MDL No. :MFCD00051710
Formula : C8H9BrN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :XRYVCCUUPIZPMI-UHFFFAOYSA-N
M.W : 245.07 Pubchem ID :2774619
Synonyms :

Calculated chemistry of [ 108485-13-8 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 57.3
TPSA : 71.84 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) : -5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.89
Log Po/w (XLOGP3) : 3.04
Log Po/w (WLOGP) : 2.56
Log Po/w (MLOGP) : 1.68
Log Po/w (SILICOS-IT) : 0.56
Consensus Log Po/w : 1.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.55
Solubility : 0.069 mg/ml ; 0.000282 mol/l
Class : Soluble
Log S (Ali) : -4.21
Solubility : 0.015 mg/ml ; 0.000061 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.05
Solubility : 0.217 mg/ml ; 0.000887 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.31

Safety of [ 108485-13-8 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H317-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 108485-13-8 ]

* 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 [ 108485-13-8 ]
  • Downstream synthetic route of [ 108485-13-8 ]

[ 108485-13-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 59146-96-2 ]
  • [ 108485-13-8 ]
Reference: [1] Acta Chemica Scandinavica, 1993, vol. 47, # 5, p. 521 - 528
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