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[ CAS No. 348640-06-2 ] 4-Bromo-7-azaindole

Cat. No.: A287737
Chemical Structure| 348640-06-2
Chemical Structure| 348640-06-2
Structure of 348640-06-2 * Storage: Keep in dark place,Inert atmosphere,Room temperature
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
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* Storage: Keep in dark place,Inert atmosphere,Room temperature

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Product Details of [ 348640-06-2 ]

CAS No. :348640-06-2 MDL No. :MFCD08272233
Formula : C7H5BrN2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 197.03 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 348640-06-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.79
TPSA : 28.68 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) : -6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.63
Log Po/w (XLOGP3) : 2.0
Log Po/w (WLOGP) : 2.33
Log Po/w (MLOGP) : 1.75
Log Po/w (SILICOS-IT) : 2.75
Consensus Log Po/w : 2.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.99
Solubility : 0.203 mg/ml ; 0.00103 mol/l
Class : Soluble
Log S (Ali) : -2.23
Solubility : 1.16 mg/ml ; 0.0059 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.77
Solubility : 0.0337 mg/ml ; 0.000171 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.49

Safety of [ 348640-06-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 348640-06-2 ]

* 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 [ 348640-06-2 ]
  • Downstream synthetic route of [ 348640-06-2 ]

[ 348640-06-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 348640-06-2 ]
  • [ 943323-65-7 ]
Reference: [1] Patent: WO2013/114113, 2013, A1,
[2] Patent: US2015/11533, 2015, A1,
  • 2
  • [ 348640-06-2 ]
  • [ 1000340-34-0 ]
Reference: [1] Patent: WO2012/170752, 2012, A1, . Location in patent: Page/Page column 31-32
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