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[ CAS No. 1346809-61-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1346809-61-7
Chemical Structure| 1346809-61-7
Chemical Structure| 1346809-61-7
Structure of 1346809-61-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1346809-61-7 ]

CAS No. :1346809-61-7 MDL No. :MFCD20257894
Formula : C7H5BrN2O Boiling Point : -
Linear Structure Formula :- InChI Key :MIVZJHZGDCIYBT-UHFFFAOYSA-N
M.W : 213.03 Pubchem ID :71302914
Synonyms :

Calculated chemistry of [ 1346809-61-7 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.89
TPSA : 41.99 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) : -7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.18
Log Po/w (XLOGP3) : 0.73
Log Po/w (WLOGP) : 0.55
Log Po/w (MLOGP) : 0.68
Log Po/w (SILICOS-IT) : 2.04
Consensus Log Po/w : 1.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.02
Solubility : 2.01 mg/ml ; 0.00946 mol/l
Class : Soluble
Log S (Ali) : -1.19
Solubility : 13.7 mg/ml ; 0.0645 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.38
Solubility : 0.0898 mg/ml ; 0.000422 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.66

Safety of [ 1346809-61-7 ]

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 [ 1346809-61-7 ]

* 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 [ 1346809-61-7 ]
  • Downstream synthetic route of [ 1346809-61-7 ]

[ 1346809-61-7 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 1048678-21-2 ]
  • [ 1346809-61-7 ]
Reference: [1] Patent: WO2011/154677, 2011, A1, . Location in patent: Page/Page column 107
  • 2
  • [ 213771-32-5 ]
  • [ 1346809-61-7 ]
Reference: [1] Patent: WO2011/154677, 2011, A1,
  • 3
  • [ 886365-43-1 ]
  • [ 1346809-61-7 ]
Reference: [1] Patent: WO2011/154677, 2011, A1,
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