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[ CAS No. 89892-21-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 89892-21-7
Chemical Structure| 89892-21-7
Chemical Structure| 89892-21-7
Structure of 89892-21-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 89892-21-7 ]

CAS No. :89892-21-7 MDL No. :MFCD08236695
Formula : C8H5BrN2 Boiling Point : -
Linear Structure Formula :- InChI Key :FLQBSQZDZFVMTO-UHFFFAOYSA-N
M.W : 209.04 Pubchem ID :17750034
Synonyms :

Calculated chemistry of [ 89892-21-7 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.24
TPSA : 25.78 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) : -6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.95
Log Po/w (XLOGP3) : 1.69
Log Po/w (WLOGP) : 2.39
Log Po/w (MLOGP) : 1.75
Log Po/w (SILICOS-IT) : 2.65
Consensus Log Po/w : 2.09

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 : 0.28 mg/ml ; 0.00134 mol/l
Class : Soluble
Log S (Ali) : -1.85
Solubility : 2.98 mg/ml ; 0.0142 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -4.19
Solubility : 0.0136 mg/ml ; 0.0000652 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.21

Safety of [ 89892-21-7 ]

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

Application In Synthesis of [ 89892-21-7 ]

* 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 [ 89892-21-7 ]
  • Downstream synthetic route of [ 89892-21-7 ]

[ 89892-21-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 89892-21-7 ]
  • [ 32084-59-6 ]
Reference: [1] Proceedings of the National Academy of Sciences of the United States of America, 2017, vol. 114, # 16, p. E3178 - E3187
  • 2
  • [ 253-82-7 ]
  • [ 89892-21-7 ]
Reference: [1] Patent: US2006/35897, 2006, A1, . Location in patent: Page/Page column 20
[2] Patent: WO2008/8821, 2008, A2, . Location in patent: Page/Page column 36; 37
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