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[ CAS No. 133406-29-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 133406-29-8
Chemical Structure| 133406-29-8
Structure of 133406-29-8 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 133406-29-8 ]

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Product Details of [ 133406-29-8 ]

CAS No. :133406-29-8 MDL No. :MFCD00760793
Formula : C10H4Cl4O2 Boiling Point : -
Linear Structure Formula :- InChI Key :NTDHYMSVCBGQJF-UHFFFAOYSA-N
M.W : 297.95 Pubchem ID :867466
Synonyms :

Calculated chemistry of [ 133406-29-8 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.1
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 66.73
TPSA : 30.21 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) : -5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.63
Log Po/w (XLOGP3) : 3.8
Log Po/w (WLOGP) : 4.16
Log Po/w (MLOGP) : 2.78
Log Po/w (SILICOS-IT) : 4.71
Consensus Log Po/w : 3.62

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 : 0.00992 mg/ml ; 0.0000333 mol/l
Class : Moderately soluble
Log S (Ali) : -4.13
Solubility : 0.0221 mg/ml ; 0.0000743 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.11
Solubility : 0.000229 mg/ml ; 0.000000769 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.48

Safety of [ 133406-29-8 ]

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 [ 133406-29-8 ]

* 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 [ 133406-29-8 ]
  • Downstream synthetic route of [ 133406-29-8 ]

[ 133406-29-8 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 69693-00-1 ]
  • [ 133406-29-8 ]
Reference: [1] Revue Roumaine de Chimie, 1992, vol. 37, # 4, p. 495 - 508
  • 2
  • [ 288087-81-0 ]
  • [ 133406-29-8 ]
Reference: [1] Russian Chemical Bulletin, 2000, vol. 49, # 3, p. 478 - 481
  • 3
  • [ 1450-74-4 ]
  • [ 133406-29-8 ]
Reference: [1] Russian Chemical Bulletin, 2000, vol. 49, # 3, p. 478 - 481
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