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[ CAS No. 109240-30-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 109240-30-4
Chemical Structure| 109240-30-4
Chemical Structure| 109240-30-4
Structure of 109240-30-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 109240-30-4 ]

CAS No. :109240-30-4 MDL No. :MFCD16840915
Formula : C9H9BrO Boiling Point : -
Linear Structure Formula :- InChI Key :CKWRAYGCDLYUSQ-UHFFFAOYSA-N
M.W : 213.07 Pubchem ID :13719373
Synonyms :

Calculated chemistry of [ 109240-30-4 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.65
TPSA : 20.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.29
Log Po/w (XLOGP3) : 2.07
Log Po/w (WLOGP) : 2.26
Log Po/w (MLOGP) : 2.51
Log Po/w (SILICOS-IT) : 3.08
Consensus Log Po/w : 2.44

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.8
Solubility : 0.336 mg/ml ; 0.00157 mol/l
Class : Soluble
Log S (Ali) : -2.12
Solubility : 1.6 mg/ml ; 0.00752 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.5
Solubility : 0.0674 mg/ml ; 0.000316 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.25

Safety of [ 109240-30-4 ]

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 [ 109240-30-4 ]

* 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 [ 109240-30-4 ]
  • Downstream synthetic route of [ 109240-30-4 ]

[ 109240-30-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 109240-30-4 ]
  • [ 31736-73-9 ]
Reference: [1] Organic Letters, 2016, vol. 18, # 4, p. 684 - 687
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