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[ CAS No. 1166828-13-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1166828-13-2
Chemical Structure| 1166828-13-2
Chemical Structure| 1166828-13-2
Structure of 1166828-13-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1166828-13-2 ]

CAS No. :1166828-13-2 MDL No. :MFCD13176716
Formula : C7H6ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZURJURQGGWNOFN-UHFFFAOYSA-N
M.W : 171.58 Pubchem ID :18324437
Synonyms :

Calculated chemistry of [ 1166828-13-2 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.17
TPSA : 50.19 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) : -5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.26
Log Po/w (XLOGP3) : 2.04
Log Po/w (WLOGP) : 1.74
Log Po/w (MLOGP) : -0.18
Log Po/w (SILICOS-IT) : 1.82
Consensus Log Po/w : 1.34

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.53
Solubility : 0.51 mg/ml ; 0.00297 mol/l
Class : Soluble
Log S (Ali) : -2.72
Solubility : 0.325 mg/ml ; 0.0019 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.4
Solubility : 0.688 mg/ml ; 0.00401 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.68

Safety of [ 1166828-13-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1166828-13-2 ]

* 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 [ 1166828-13-2 ]
  • Downstream synthetic route of [ 1166828-13-2 ]

[ 1166828-13-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 31283-69-9 ]
  • [ 1166828-13-2 ]
Reference: [1] Patent: US2012/316147, 2012, A1, . Location in patent: Page/Page column 39
[2] Patent: WO2012/168350, 2012, A1, . Location in patent: Page/Page column 90
  • 2
  • [ 4434-13-3 ]
  • [ 1166828-13-2 ]
Reference: [1] Patent: US2012/316147, 2012, A1,
[2] Patent: WO2012/168350, 2012, A1,
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