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[ CAS No. 1186194-46-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1186194-46-6
Chemical Structure| 1186194-46-6
Chemical Structure| 1186194-46-6
Structure of 1186194-46-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1186194-46-6 ]

CAS No. :1186194-46-6 MDL No. :MFCD11226508
Formula : C7H6BrNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :DYSLRNROALTKNA-UHFFFAOYSA-N
M.W : 232.03 Pubchem ID :45790466
Synonyms :

Calculated chemistry of [ 1186194-46-6 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.39
TPSA : 59.42 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.65
Log Po/w (XLOGP3) : 1.37
Log Po/w (WLOGP) : 1.55
Log Po/w (MLOGP) : -0.2
Log Po/w (SILICOS-IT) : 1.41
Consensus Log Po/w : 1.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.38
Solubility : 0.968 mg/ml ; 0.00417 mol/l
Class : Soluble
Log S (Ali) : -2.22
Solubility : 1.4 mg/ml ; 0.00602 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.39
Solubility : 0.954 mg/ml ; 0.00411 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.83

Safety of [ 1186194-46-6 ]

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 [ 1186194-46-6 ]

* 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 [ 1186194-46-6 ]
  • Downstream synthetic route of [ 1186194-46-6 ]

[ 1186194-46-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 93349-99-6 ]
  • [ 1186194-46-6 ]
Reference: [1] Patent: WO2011/53948, 2011, A1, . Location in patent: Page/Page column 158
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