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[ CAS No. 180340-69-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 180340-69-6
Chemical Structure| 180340-69-6
Chemical Structure| 180340-69-6
Structure of 180340-69-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 180340-69-6 ]

CAS No. :180340-69-6 MDL No. :MFCD11109515
Formula : C6H5BrN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :UOUDHTBHPQJUPS-UHFFFAOYSA-N
M.W : 217.02 Pubchem ID :22742028
Synonyms :

Calculated chemistry of [ 180340-69-6 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 43.3
TPSA : 76.21 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) : -7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.96
Log Po/w (XLOGP3) : 0.72
Log Po/w (WLOGP) : 1.13
Log Po/w (MLOGP) : -0.52
Log Po/w (SILICOS-IT) : 0.72
Consensus Log Po/w : 0.6

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.98
Solubility : 2.29 mg/ml ; 0.0105 mol/l
Class : Very soluble
Log S (Ali) : -1.9
Solubility : 2.74 mg/ml ; 0.0126 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.9
Solubility : 2.74 mg/ml ; 0.0126 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.64

Safety of [ 180340-69-6 ]

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 [ 180340-69-6 ]

* 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 [ 180340-69-6 ]
  • Downstream synthetic route of [ 180340-69-6 ]

[ 180340-69-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 3167-49-5 ]
  • [ 180340-69-6 ]
Reference: [1] Patent: US5532235, 1996, A,
[2] Patent: US5654297, 1997, A,
[3] Patent: US5700796, 1997, A,
[4] Patent: US5719278, 1998, A,
[5] Patent: US5753648, 1998, A,
[6] Patent: US5849735, 1998, A,
  • 2
  • [ 850429-51-5 ]
  • [ 180340-69-6 ]
Reference: [1] Patent: US2011/178053, 2011, A1, . Location in patent: Page/Page column 25
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