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[ CAS No. 58484-01-8 ] {[proInfo.proName]}

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Chemical Structure| 58484-01-8
Chemical Structure| 58484-01-8
Structure of 58484-01-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 58484-01-8 ]

CAS No. :58484-01-8 MDL No. :MFCD24445281
Formula : C6H4Cl2N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :VKPLOTZPQFRWQP-UHFFFAOYSA-N
M.W :207.01 Pubchem ID :59355521
Synonyms :

Calculated chemistry of [ 58484-01-8 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.62
TPSA : 76.21 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) : -6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.95
Log Po/w (XLOGP3) : 2.17
Log Po/w (WLOGP) : 1.68
Log Po/w (MLOGP) : -0.49
Log Po/w (SILICOS-IT) : 1.35
Consensus Log Po/w : 1.13

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 : 0.332 mg/ml ; 0.0016 mol/l
Class : Soluble
Log S (Ali) : -3.4
Solubility : 0.0818 mg/ml ; 0.000395 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.28
Solubility : 1.09 mg/ml ; 0.00527 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.76

Safety of [ 58484-01-8 ]

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 [ 58484-01-8 ]

* 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 [ 58484-01-8 ]
  • Downstream synthetic route of [ 58484-01-8 ]

[ 58484-01-8 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 883107-62-8 ]
  • [ 58484-01-8 ]
Reference: [1] Patent: WO2008/130021, 2008, A2, . Location in patent: Page/Page column 395-396
  • 2
  • [ 462-08-8 ]
  • [ 58484-01-8 ]
Reference: [1] Patent: WO2008/130021, 2008, A2,
  • 3
  • [ 7579-20-6 ]
  • [ 58484-01-8 ]
Reference: [1] Patent: WO2008/130021, 2008, A2,
  • 4
  • [ 55279-30-6 ]
  • [ 58484-01-8 ]
Reference: [1] Patent: WO2008/130021, 2008, A2,
  • 5
  • [ 56700-70-0 ]
  • [ 58484-01-8 ]
Reference: [1] Patent: WO2008/130021, 2008, A2,
  • 6
  • [ 179024-65-8 ]
  • [ 58484-01-8 ]
Reference: [1] Patent: WO2008/130021, 2008, A2,
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