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[ CAS No. 62492-41-5 ]

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Chemical Structure| 62492-41-5
Chemical Structure| 62492-41-5
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Product Details of [ 62492-41-5 ]

CAS No. :62492-41-5 MDL No. :MFCD23703045
Formula : C8H8ClNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :CNOXJOUJOZTIKY-UHFFFAOYSA-N
M.W :201.61 g/mol Pubchem ID :12325878
Synonyms :

Calculated chemistry of [ 62492-41-5 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.73
TPSA : 55.05 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.91
Log Po/w (XLOGP3) : 2.71
Log Po/w (WLOGP) : 2.57
Log Po/w (MLOGP) : 2.34
Log Po/w (SILICOS-IT) : 0.78
Consensus Log Po/w : 2.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.01
Solubility : 0.198 mg/ml ; 0.000984 mol/l
Class : Soluble
Log S (Ali) : -3.52
Solubility : 0.061 mg/ml ; 0.000302 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.91
Solubility : 0.246 mg/ml ; 0.00122 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.02

Safety of [ 62492-41-5 ]

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 [ 62492-41-5 ]

* 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 [ 62492-41-5 ]
  • Downstream synthetic route of [ 62492-41-5 ]

[ 62492-41-5 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 134-19-0 ]
  • [ 62492-41-5 ]
YieldReaction ConditionsOperation in experiment
81% With sodium nitrite In hydrogenchloride; water 2-chloro-4-methyl-5-nitroanisole (S4)
To a solution of S3 (0.5 g, 2.75 mmol) in 5 ml of water and 5 ml of concentrated HCl cooled at 5° C. was added dropwise a solution of 200 mg of NaNO2 in 3 ml of water.
The mixture was stirred at 5° C. for 1 h, then poured slowly into a stirred solution of 0.35 g of CuCl in 5 ml of concentrated HCl.
After N2 evolution ceased, the precipitate formed was filtered, washed three times with cold water and dried to give 0.45 g (81percent) of S4 as a grey-yellow solid.
Reference: [1] Helvetica Chimica Acta, 1977, vol. 60, # 1, p. 265 - 283
[2] Patent: US5989451, 1999, A,
  • 2
  • [ 6962-44-3 ]
  • [ 62492-41-5 ]
Reference: [1] Helvetica Chimica Acta, 1977, vol. 60, # 1, p. 265 - 283
  • 3
  • [ 56843-30-2 ]
  • [ 62492-41-5 ]
Reference: [1] Helvetica Chimica Acta, 1977, vol. 60, # 1, p. 265 - 283
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