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[ CAS No. 76838-72-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 76838-72-7
Chemical Structure| 76838-72-7
Chemical Structure| 76838-72-7
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Product Details of [ 76838-72-7 ]

CAS No. :76838-72-7 MDL No. :MFCD06668162
Formula : C13H13NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :UOGZDMKXQVZVGO-UHFFFAOYSA-N
M.W : 215.25 Pubchem ID :9429819
Synonyms :

Calculated chemistry of [ 76838-72-7 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 63.85
TPSA : 44.48 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) : -5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.47
Log Po/w (XLOGP3) : 2.76
Log Po/w (WLOGP) : 3.08
Log Po/w (MLOGP) : 2.34
Log Po/w (SILICOS-IT) : 2.32
Consensus Log Po/w : 2.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.27
Solubility : 0.116 mg/ml ; 0.000537 mol/l
Class : Soluble
Log S (Ali) : -3.35
Solubility : 0.0963 mg/ml ; 0.000447 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.43
Solubility : 0.008 mg/ml ; 0.0000372 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.14

Safety of [ 76838-72-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352-P337+P313-P362+P364-P332+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 76838-72-7 ]

* 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 [ 76838-72-7 ]
  • Downstream synthetic route of [ 76838-72-7 ]

[ 76838-72-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 76838-72-7 ]
  • [ 124-63-0 ]
  • [ 123664-84-6 ]
YieldReaction ConditionsOperation in experiment
91.9% With hydrogenchloride In pyridine; water; ethyl acetate (4)
10.0 g of 3-amino-4-phenoxyanisole was dissolved in 50 ml of pyridine.
Thereto was dropwise added 5.59 g of methanesulfonyl chloride in 10 minutes with ice-cooling.
The mixture was stirred for 1 hour at 20°-25° C.
The reaction mixture was introduced into a mixture of 200 ml of ethyl acetate and 100 ml of water.
The resulting organic layer was separated and washed with three 100-ml portions of 2N hydrochloric acid and then with a saturated aqueous sodium chloride solution.
The organic layer was separated, dried with anhydrous magnesium sulfate, and subjected to distillation under reduced pressure to remove the solvent.
The resulting crystal was recrystallized from isopropyl alcohol to obtain 12.5 g (yield: 91.9percent) of 3-methylsulfonylamino4-phenoxyanisole having a melting point of 109.5°-111° C.
IR (KBr) cm-1: 3250, 1610, 1585, 1480, 1320, 1220, 1150
NMR (CDCl3)δ: 2.94 (3H, s), 3.81 (3H, s), 6.36-7.43 (9H, m)
Reference: [1] Patent: US4954518, 1990, A,
[2] Chemical and Pharmaceutical Bulletin, 2000, vol. 48, # 1, p. 131 - 139
  • 2
  • [ 76838-72-7 ]
  • [ 123663-49-0 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 2000, vol. 48, # 1, p. 131 - 139
[2] Chemical and Pharmaceutical Bulletin, 2000, vol. 48, # 1, p. 131 - 139
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