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[ CAS No. 46190-45-8 ] {[proInfo.proName]}

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Chemical Structure| 46190-45-8
Chemical Structure| 46190-45-8
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Product Details of [ 46190-45-8 ]

CAS No. :46190-45-8 MDL No. :MFCD24447574
Formula : C10H12O3 Boiling Point : -
Linear Structure Formula :- InChI Key :KIDZPYBADRFBHD-UHFFFAOYSA-N
M.W : 180.20 Pubchem ID :14078904
Synonyms :

Calculated chemistry of [ 46190-45-8 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.66
TPSA : 46.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.09
Log Po/w (XLOGP3) : 1.91
Log Po/w (WLOGP) : 1.01
Log Po/w (MLOGP) : 1.67
Log Po/w (SILICOS-IT) : 1.91
Consensus Log Po/w : 1.72

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.24
Solubility : 1.04 mg/ml ; 0.00578 mol/l
Class : Soluble
Log S (Ali) : -2.51
Solubility : 0.556 mg/ml ; 0.00309 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.71
Solubility : 0.354 mg/ml ; 0.00196 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.32

Safety of [ 46190-45-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312-P330 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 46190-45-8 ]

* 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 [ 46190-45-8 ]
  • Downstream synthetic route of [ 46190-45-8 ]

[ 46190-45-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 46190-45-8 ]
  • [ 46112-46-3 ]
YieldReaction ConditionsOperation in experiment
100%
Stage #1: With sodium hydroxide In methanol; water at 20℃; for 48 h;
Stage #2: With hydrogenchloride In water
A solution of 13 (174 mg, 0.96 mmol) in methanol (3 mL) and water (1 mL) was added NaOH (58 mg, 1.43 mmol) at ambient temperature. The mixture was stirred for 2 days at ambient temperature,water (5 mL) was then added, and extracted with ether (3*20 mL). The aqueous layer was acidified with HCl (1:1) to pH = 1, the white solid was filtered out to afford 158 mg (100percent)of 14 which was used directly in the next step. 1H NMR(300 MHz, CDCl3) d 7.97 (d, J = 8.4 Hz, 2H), 7.27 (d, J = 8.4 Hz, 2H),3.83 (t, J = 6.3 Hz, 2H), 2.88 (t, J = 6.3 Hz, 2H).
Reference: [1] Bioorganic and Medicinal Chemistry, 2013, vol. 21, # 11, p. 2988 - 2998
[2] Journal of the American Chemical Society, 2006, vol. 128, # 50, p. 16020 - 16021
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