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[ CAS No. 85-19-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 85-19-8
Chemical Structure| 85-19-8
Structure of 85-19-8 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 85-19-8 ]

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Product Details of [ 85-19-8 ]

CAS No. :85-19-8 MDL No. :MFCD00020134
Formula : C13H9ClO2 Boiling Point : -
Linear Structure Formula :- InChI Key :OMWSZDODENFLSV-UHFFFAOYSA-N
M.W : 232.66 Pubchem ID :6799
Synonyms :

Calculated chemistry of [ 85-19-8 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 63.35
TPSA : 37.3 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) : -4.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.43
Log Po/w (XLOGP3) : 3.95
Log Po/w (WLOGP) : 3.28
Log Po/w (MLOGP) : 2.87
Log Po/w (SILICOS-IT) : 3.53
Consensus Log Po/w : 3.21

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.19
Solubility : 0.0149 mg/ml ; 0.000064 mol/l
Class : Moderately soluble
Log S (Ali) : -4.43
Solubility : 0.00858 mg/ml ; 0.0000369 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.91
Solubility : 0.00286 mg/ml ; 0.0000123 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.75

Safety of [ 85-19-8 ]

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

Application In Synthesis of [ 85-19-8 ]

* 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 [ 85-19-8 ]
  • Downstream synthetic route of [ 85-19-8 ]

[ 85-19-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 85-19-8 ]
  • [ 120-32-1 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1979, vol. 27, # 6, p. 1490 - 1494
  • 2
  • [ 85-19-8 ]
  • [ 16611-67-9 ]
Reference: [1] Journal of Chemical Crystallography, 2004, vol. 34, # 9, p. 637 - 640
[2] Organic Preparations and Procedures International, 2004, vol. 36, # 6, p. 600 - 604
[3] Organic Preparations and Procedures International, 2004, vol. 36, # 6, p. 600 - 604
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