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[ CAS No. 90841-46-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 90841-46-6
Chemical Structure| 90841-46-6
Chemical Structure| 90841-46-6
Structure of 90841-46-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 90841-46-6 ]

CAS No. :90841-46-6 MDL No. :MFCD11227152
Formula : C10H11BrO2 Boiling Point : -
Linear Structure Formula :- InChI Key :HBAMBTOWPNCADR-UHFFFAOYSA-N
M.W : 243.10 Pubchem ID :23134395
Synonyms :

Calculated chemistry of [ 90841-46-6 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.35
TPSA : 26.3 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) : -5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.7
Log Po/w (XLOGP3) : 3.24
Log Po/w (WLOGP) : 2.85
Log Po/w (MLOGP) : 3.25
Log Po/w (SILICOS-IT) : 3.33
Consensus Log Po/w : 3.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.6
Solubility : 0.0614 mg/ml ; 0.000252 mol/l
Class : Soluble
Log S (Ali) : -3.47
Solubility : 0.0832 mg/ml ; 0.000342 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.11
Solubility : 0.019 mg/ml ; 0.0000782 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.67

Safety of [ 90841-46-6 ]

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

Application In Synthesis of [ 90841-46-6 ]

* 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 [ 90841-46-6 ]
  • Downstream synthetic route of [ 90841-46-6 ]

[ 90841-46-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 90841-46-6 ]
  • [ 74346-19-3 ]
Reference: [1] Journal of the American Chemical Society, 1954, vol. 76, p. 787,788
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