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[ CAS No. 502509-20-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 502509-20-8
Chemical Structure| 502509-20-8
Chemical Structure| 502509-20-8
Structure of 502509-20-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 502509-20-8 ]

CAS No. :502509-20-8 MDL No. :MFCD09833154
Formula : C7H6BrN Boiling Point : -
Linear Structure Formula :- InChI Key :QBMLHPIOOYOBLQ-UHFFFAOYSA-N
M.W : 184.03 Pubchem ID :29941927
Synonyms :

Calculated chemistry of [ 502509-20-8 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.03
TPSA : 12.89 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) : -5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.08
Log Po/w (XLOGP3) : 2.35
Log Po/w (WLOGP) : 2.38
Log Po/w (MLOGP) : 1.82
Log Po/w (SILICOS-IT) : 2.8
Consensus Log Po/w : 2.28

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.89
Solubility : 0.238 mg/ml ; 0.00129 mol/l
Class : Soluble
Log S (Ali) : -2.26
Solubility : 1.01 mg/ml ; 0.00549 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.32
Solubility : 0.0875 mg/ml ; 0.000475 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.73

Safety of [ 502509-20-8 ]

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

Application In Synthesis of [ 502509-20-8 ]

* 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 [ 502509-20-8 ]
  • Downstream synthetic route of [ 502509-20-8 ]

[ 502509-20-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 502509-20-8 ]
  • [ 131747-45-0 ]
Reference: [1] Bioorganic and medicinal chemistry letters, 2002, vol. 12, # 22, p. 3329 - 3332
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