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[ CAS No. 89909-42-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 89909-42-2
Chemical Structure| 89909-42-2
Chemical Structure| 89909-42-2
Structure of 89909-42-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 89909-42-2 ]

CAS No. :89909-42-2 MDL No. :MFCD28385442
Formula : C8H10BrNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :GKSXYQPYJABCHK-UHFFFAOYSA-N
M.W : 232.07 Pubchem ID :343748
Synonyms :

Calculated chemistry of [ 89909-42-2 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.38
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.55
TPSA : 42.09 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) : -6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.28
Log Po/w (XLOGP3) : 2.32
Log Po/w (WLOGP) : 2.26
Log Po/w (MLOGP) : 1.44
Log Po/w (SILICOS-IT) : 2.71
Consensus Log Po/w : 2.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.85
Solubility : 0.327 mg/ml ; 0.00141 mol/l
Class : Soluble
Log S (Ali) : -2.84
Solubility : 0.333 mg/ml ; 0.00144 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.34
Solubility : 0.107 mg/ml ; 0.000461 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.17

Safety of [ 89909-42-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 89909-42-2 ]

* 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 [ 89909-42-2 ]
  • Downstream synthetic route of [ 89909-42-2 ]

[ 89909-42-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 89909-42-2 ]
  • [ 3284-47-7 ]
Reference: [1] Journal of the American Chemical Society, 1948, vol. 70, p. 1416,1420
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