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[ CAS No. 1140-17-6 ] {[proInfo.proName]}

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Chemical Structure| 1140-17-6
Chemical Structure| 1140-17-6
Structure of 1140-17-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1140-17-6 ]

CAS No. :1140-17-6 MDL No. :MFCD02181034
Formula : C13H10BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :WIISOMGJWLLMDG-UHFFFAOYSA-N
M.W :276.13 Pubchem ID :5243931
Synonyms :

Calculated chemistry of [ 1140-17-6 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 68.42
TPSA : 43.09 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.36
Log Po/w (XLOGP3) : 3.98
Log Po/w (WLOGP) : 3.27
Log Po/w (MLOGP) : 3.0
Log Po/w (SILICOS-IT) : 3.33
Consensus Log Po/w : 3.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.48
Solubility : 0.00909 mg/ml ; 0.0000329 mol/l
Class : Moderately soluble
Log S (Ali) : -4.59
Solubility : 0.00716 mg/ml ; 0.0000259 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.36
Solubility : 0.00122 mg/ml ; 0.00000442 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.67

Safety of [ 1140-17-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280 UN#:N/A
Hazard Statements:H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1140-17-6 ]

* 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 [ 1140-17-6 ]
  • Downstream synthetic route of [ 1140-17-6 ]

[ 1140-17-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1140-17-6 ]
  • [ 91714-93-1 ]
Reference: [1] Patent: CN106957237, 2017, A,
[2] Patent: CN106957237, 2017, A,
[3] Patent: CN106957237, 2017, A,
[4] Patent: CN106957237, 2017, A,
  • 2
  • [ 1140-17-6 ]
  • [ 1361227-58-8 ]
Reference: [1] Patent: CN107141191, 2017, A,
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