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[ CAS No. 1110767-89-9 ] {[proInfo.proName]}

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Chemical Structure| 1110767-89-9
Chemical Structure| 1110767-89-9
Structure of 1110767-89-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1110767-89-9 ]

CAS No. :1110767-89-9 MDL No. :MFCD29918463
Formula : C13H12Cl2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :YHVIKIKTANFPCN-QPJJXVBHSA-N
M.W : 303.14 Pubchem ID :25182382
Synonyms :

Calculated chemistry of [ 1110767-89-9 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.23
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 74.03
TPSA : 63.6 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.6
Log Po/w (XLOGP3) : 3.72
Log Po/w (WLOGP) : 3.55
Log Po/w (MLOGP) : 3.37
Log Po/w (SILICOS-IT) : 3.62
Consensus Log Po/w : 3.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.97
Solubility : 0.0327 mg/ml ; 0.000108 mol/l
Class : Soluble
Log S (Ali) : -4.75
Solubility : 0.00543 mg/ml ; 0.0000179 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.95
Solubility : 0.0341 mg/ml ; 0.000112 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.58

Safety of [ 1110767-89-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1110767-89-9 ]

* 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 [ 1110767-89-9 ]
  • Downstream synthetic route of [ 1110767-89-9 ]

[ 1110767-89-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 153203-80-6 ]
  • [ 3699-66-9 ]
  • [ 1110767-89-9 ]
Reference: [1] Patent: EP2184279, 2010, A1, . Location in patent: Page/Page column 25
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