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[ CAS No. 82-44-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 82-44-0
Chemical Structure| 82-44-0
Structure of 82-44-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 82-44-0 ]

CAS No. :82-44-0 MDL No. :MFCD00001189
Formula : C14H7ClO2 Boiling Point : -
Linear Structure Formula :- InChI Key :BOCJQSFSGAZAPQ-UHFFFAOYSA-N
M.W : 242.66 Pubchem ID :6709
Synonyms :

Calculated chemistry of [ 82-44-0 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 64.76
TPSA : 34.14 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) : -4.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.98
Log Po/w (XLOGP3) : 4.5
Log Po/w (WLOGP) : 3.12
Log Po/w (MLOGP) : 2.39
Log Po/w (SILICOS-IT) : 4.17
Consensus Log Po/w : 3.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.7
Solubility : 0.00482 mg/ml ; 0.0000199 mol/l
Class : Moderately soluble
Log S (Ali) : -4.94
Solubility : 0.0028 mg/ml ; 0.0000115 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.87
Solubility : 0.000331 mg/ml ; 0.00000136 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.29

Safety of [ 82-44-0 ]

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 [ 82-44-0 ]

* 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 [ 82-44-0 ]
  • Downstream synthetic route of [ 82-44-0 ]

[ 82-44-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 82-44-0 ]
  • [ 129-56-6 ]
Reference: [1] Tetrahedron Letters, 2004, vol. 45, # 25, p. 4977 - 4980
[2] Journal of Medicinal Chemistry, 2003, vol. 46, # 21, p. 4552 - 4563
[3] Patent: US2004/72888, 2004, A1, . Location in patent: Page 14
[4] Journal of Fluorescence, 2017, vol. 27, # 6, p. 2287 - 2294
[5] New Journal of Chemistry, 2018, vol. 42, # 13, p. 10651 - 10660
  • 2
  • [ 82-44-0 ]
  • [ 131-09-9 ]
  • [ 82-43-9 ]
  • [ 1594-64-5 ]
Reference: [1] Patent: US4162946, 1979, A,
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