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[ CAS No. 1114830-16-8 ] {[proInfo.proName]}

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Chemical Structure| 1114830-16-8
Chemical Structure| 1114830-16-8
Structure of 1114830-16-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1114830-16-8 ]

CAS No. :1114830-16-8 MDL No. :MFCD16036588
Formula : C10H13BrN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :XSBAGLHOIWJHJW-UHFFFAOYSA-N
M.W : 273.13 Pubchem ID :53419965
Synonyms :

Calculated chemistry of [ 1114830-16-8 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 60.06
TPSA : 52.08 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.7
Log Po/w (XLOGP3) : 1.7
Log Po/w (WLOGP) : 2.12
Log Po/w (MLOGP) : 1.27
Log Po/w (SILICOS-IT) : 2.43
Consensus Log Po/w : 2.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.64
Solubility : 0.631 mg/ml ; 0.00231 mol/l
Class : Soluble
Log S (Ali) : -2.41
Solubility : 1.07 mg/ml ; 0.0039 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.81
Solubility : 0.0425 mg/ml ; 0.000156 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.14

Safety of [ 1114830-16-8 ]

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 [ 1114830-16-8 ]

* 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 [ 1114830-16-8 ]
  • Downstream synthetic route of [ 1114830-16-8 ]

[ 1114830-16-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 948594-79-4 ]
  • [ 1114830-16-8 ]
Reference: [1] Tetrahedron, 2009, vol. 65, # 4, p. 757 - 764
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