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[ CAS No. 154257-81-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 154257-81-5
Chemical Structure| 154257-81-5
Chemical Structure| 154257-81-5
Structure of 154257-81-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 154257-81-5 ]

CAS No. :154257-81-5 MDL No. :MFCD09036377
Formula : C8H6ClNO4 Boiling Point : -
Linear Structure Formula :- InChI Key :KSLZRIXXMKXDEO-UHFFFAOYSA-N
M.W : 215.59 Pubchem ID :23009762
Synonyms :

Calculated chemistry of [ 154257-81-5 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.2
TPSA : 83.12 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) : -6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.13
Log Po/w (XLOGP3) : 2.27
Log Po/w (WLOGP) : 2.25
Log Po/w (MLOGP) : 1.43
Log Po/w (SILICOS-IT) : 0.2
Consensus Log Po/w : 1.46

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.79
Solubility : 0.348 mg/ml ; 0.00161 mol/l
Class : Soluble
Log S (Ali) : -3.65
Solubility : 0.048 mg/ml ; 0.000223 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.16
Solubility : 1.48 mg/ml ; 0.00689 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.99

Safety of [ 154257-81-5 ]

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 [ 154257-81-5 ]

* 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 [ 154257-81-5 ]
  • Downstream synthetic route of [ 154257-81-5 ]

[ 154257-81-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 154257-81-5 ]
  • [ 294190-18-4 ]
Reference: [1] Patent: WO2012/142513, 2012, A1,
[2] Patent: WO2013/173441, 2013, A2,
[3] Journal of Medicinal Chemistry, 2016, vol. 59, # 4, p. 1556 - 1564
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