Alternatived Products of [ 2303-01-7 ]
Product Details of [ 2303-01-7 ]
CAS No. : 2303-01-7
MDL No. : MFCD00005871
Formula :
C21 H18 O5 S
Boiling Point :
-
Linear Structure Formula : -
InChI Key : OLQIKGSZDTXODA-UHFFFAOYSA-N
M.W :
382.43
Pubchem ID : 73030
Synonyms :
Calculated chemistry of [ 2303-01-7 ]
Physicochemical Properties
Num. heavy atoms :
27
Num. arom. heavy atoms :
18
Fraction Csp3 :
0.14
Num. rotatable bonds :
2
Num. H-bond acceptors :
5.0
Num. H-bond donors :
2.0
Molar Refractivity :
101.5
TPSA :
92.21 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
No
P-gp substrate :
Yes
CYP1A2 inhibitor :
Yes
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-5.97 cm/s
Lipophilicity
Log Po/w (iLOGP) :
2.23
Log Po/w (XLOGP3) :
3.75
Log Po/w (WLOGP) :
4.7
Log Po/w (MLOGP) :
3.18
Log Po/w (SILICOS-IT) :
3.82
Consensus Log Po/w :
3.54
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-4.93
Solubility :
0.00444 mg/ml ; 0.0000116 mol/l
Class :
Moderately soluble
Log S (Ali) :
-5.38
Solubility :
0.0016 mg/ml ; 0.00000418 mol/l
Class :
Moderately soluble
Log S (SILICOS-IT) :
-6.92
Solubility :
0.0000461 mg/ml ; 0.000000121 mol/l
Class :
Poorly soluble
Medicinal Chemistry
PAINS :
1.0 alert
Brenk :
1.0 alert
Leadlikeness :
2.0
Synthetic accessibility :
3.58
Application In Synthesis of [ 2303-01-7 ]
* 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.
Downstream synthetic route of [ 2303-01-7 ]
1
[ 81-08-3 ]
[ 108-39-4 ]
[ 2303-01-7 ]
Yield Reaction Conditions Operation in experiment
15%
for 0.00277778h; Microwave irradiation;
at 106℃;
With zinc(II) chloride at 105 - 110℃;
Reference:
[1]Cihelnik, Simon; Stibor, Ivan; Lhotak, Pavel
[Collection of Czechoslovak Chemical Communications, 2002, vol. 67, # 12, p. 1779 - 1789]
[2]Kolthoff,I. M.
[Saeure-Basen-Indikatoren <Berlin 1932>, S. 130]
[3]Orndorff; Purdy
[Journal of the American Chemical Society, 1926, vol. 48, p. 2215]
[4]Cohen
[1926, vol. 41, p. 3056]
2
[ 34684-21-4 ]
[ 108-39-4 ]
[ 2303-01-7 ]
Yield Reaction Conditions Operation in experiment
With zinc(II) chloride at 105 - 110℃;
Yield Reaction Conditions Operation in experiment
With dihydrogen peroxide In water at 70℃; oxidative decolorization from red to colorless at pH 11;
Yield Reaction Conditions Operation in experiment
at 25℃;
at 25℃;
5
[ 2303-01-7 ]
sodium hydroxide
[ No CAS ]
[ 578-39-2 ]
6
[ 108-39-4 ]
[ 81-07-2 ]
[ 2303-01-7 ]
Yield Reaction Conditions Operation in experiment
34%
With sulfuric acid at 110℃; for 4h; Neat (no solvent);