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[ CAS No. 1260880-59-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1260880-59-8
Chemical Structure| 1260880-59-8
Chemical Structure| 1260880-59-8
Structure of 1260880-59-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1260880-59-8 ]

CAS No. :1260880-59-8 MDL No. :MFCD13193331
Formula : C5H6BrN3O Boiling Point : -
Linear Structure Formula :- InChI Key :SWHROBJGQFGJRI-UHFFFAOYSA-N
M.W : 204.03 Pubchem ID :71463737
Synonyms :

Calculated chemistry of [ 1260880-59-8 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 40.26
TPSA : 72.03 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.85
Log Po/w (XLOGP3) : 0.16
Log Po/w (WLOGP) : 0.17
Log Po/w (MLOGP) : -0.75
Log Po/w (SILICOS-IT) : 0.74
Consensus Log Po/w : 0.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.58
Solubility : 5.32 mg/ml ; 0.0261 mol/l
Class : Very soluble
Log S (Ali) : -1.23
Solubility : 12.0 mg/ml ; 0.0589 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.98
Solubility : 2.13 mg/ml ; 0.0104 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.33

Safety of [ 1260880-59-8 ]

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

Application In Synthesis of [ 1260880-59-8 ]

* 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 [ 1260880-59-8 ]
  • Downstream synthetic route of [ 1260880-59-8 ]

[ 1260880-59-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 612835-51-5 ]
  • [ 1260880-59-8 ]
Reference: [1] Patent: WO2014/23814, 2014, A1, . Location in patent: Page/Page column 75
  • 2
  • [ 36526-32-6 ]
  • [ 1260880-59-8 ]
Reference: [1] Patent: WO2014/23814, 2014, A1,
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