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[ CAS No. 36826-30-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 36826-30-9
Chemical Structure| 36826-30-9
Chemical Structure| 36826-30-9
Structure of 36826-30-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 36826-30-9 ]

CAS No. :36826-30-9 MDL No. :MFCD23705127
Formula : C9H7BrO2 Boiling Point : -
Linear Structure Formula :- InChI Key :JTXHHUAASZOKGT-UHFFFAOYSA-N
M.W : 227.05 Pubchem ID :23468900
Synonyms :

Calculated chemistry of [ 36826-30-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.41
TPSA : 22.37 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) : -5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.52
Log Po/w (XLOGP3) : 2.99
Log Po/w (WLOGP) : 3.2
Log Po/w (MLOGP) : 1.95
Log Po/w (SILICOS-IT) : 3.04
Consensus Log Po/w : 2.74

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.62
Solubility : 0.0544 mg/ml ; 0.00024 mol/l
Class : Soluble
Log S (Ali) : -3.12
Solubility : 0.171 mg/ml ; 0.000752 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.27
Solubility : 0.0121 mg/ml ; 0.0000532 mol/l
Class : Moderately soluble

Medicinal Chemistry

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

Safety of [ 36826-30-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 36826-30-9 ]

* 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.

  • Downstream synthetic route of [ 36826-30-9 ]

[ 36826-30-9 ] Synthesis Path-Downstream   1~12

  • 2
  • [ 13196-10-6 ]
  • [ 36826-30-9 ]
  • 3
  • [ 40432-23-3 ]
  • [ 74-88-4 ]
  • [ 36826-30-9 ]
  • 4
  • [ 36826-30-9 ]
  • tris(5-methoxy-4-benzofuranyl)methane [ No CAS ]
  • 5
  • [ 36826-30-9 ]
  • tris(5-hydroxy-4-benzofuranyl)methane [ No CAS ]
  • 6
  • [ 36826-30-9 ]
  • C29H21BO7 [ No CAS ]
  • 7
  • [ 36826-30-9 ]
  • C32H23BN2O6 [ No CAS ]
  • 8
  • [ 36826-30-9 ]
  • C30H13(2)H5BNO6 [ No CAS ]
  • 9
  • [ 36826-30-9 ]
  • C25H13BO6 [ No CAS ]
  • 10
  • [ 36826-30-9 ]
  • C29H23BO7 [ No CAS ]
  • 11
  • [ 36826-30-9 ]
  • [ 541-41-3 ]
  • tris(5-methoxy-4-benzofuranyl)methanol [ No CAS ]
  • 12
  • [ 13391-28-1 ]
  • [ 36826-30-9 ]
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