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[ CAS No. 61791-99-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 61791-99-9
Chemical Structure| 61791-99-9
Chemical Structure| 61791-99-9
Structure of 61791-99-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 61791-99-9 ]

CAS No. :61791-99-9 MDL No. :MFCD03428552
Formula : C8H7BrO2 Boiling Point : -
Linear Structure Formula :- InChI Key :UHZMXDQVZPWRQD-UHFFFAOYSA-N
M.W : 215.04 Pubchem ID :13131889
Synonyms :

Calculated chemistry of [ 61791-99-9 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.36
TPSA : 37.3 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) : -6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.51
Log Po/w (XLOGP3) : 2.15
Log Po/w (WLOGP) : 2.36
Log Po/w (MLOGP) : 1.86
Log Po/w (SILICOS-IT) : 2.35
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) : -2.87
Solubility : 0.293 mg/ml ; 0.00136 mol/l
Class : Soluble
Log S (Ali) : -2.57
Solubility : 0.585 mg/ml ; 0.00272 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.02
Solubility : 0.207 mg/ml ; 0.000962 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.35

Safety of [ 61791-99-9 ]

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 [ 61791-99-9 ]

* 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.

  • Upstream synthesis route of [ 61791-99-9 ]
  • Downstream synthetic route of [ 61791-99-9 ]

[ 61791-99-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 7789-45-9 ]
  • [ 99-93-4 ]
  • [ 61791-99-9 ]
Reference: [1] Patent: EP2216052, 2010, A1,
  • 2
  • [ 35065-86-2 ]
  • [ 61791-99-9 ]
Reference: [1] Taiwan Yaoxue Zazhi, 1952, vol. 4, p. 38[2] Journal of the Chemical Society, 1958, p. 146,149
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