Alternatived Products of [ 4755-72-0 ]
Product Details of [ 4755-72-0 ]
CAS No. : 4755-72-0
MDL No. : MFCD00037753
Formula :
C8 H7 ClO2
Boiling Point :
-
Linear Structure Formula : -
InChI Key : QKSGIGXOKHZCQZ-UHFFFAOYSA-N
M.W :
170.59
Pubchem ID : 98950
Synonyms :
Calculated chemistry of [ 4755-72-0 ]
Physicochemical Properties
Num. heavy atoms :
11
Num. arom. heavy atoms :
6
Fraction Csp3 :
0.12
Num. rotatable bonds :
2
Num. H-bond acceptors :
2.0
Num. H-bond donors :
1.0
Molar Refractivity :
42.78
TPSA :
37.3 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) :
-5.84 cm/s
Lipophilicity
Log Po/w (iLOGP) :
1.24
Log Po/w (XLOGP3) :
2.11
Log Po/w (WLOGP) :
1.73
Log Po/w (MLOGP) :
1.98
Log Po/w (SILICOS-IT) :
1.88
Consensus Log Po/w :
1.79
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
1.0
Bioavailability Score :
0.56
Water Solubility
Log S (ESOL) :
-2.5
Solubility :
0.541 mg/ml ; 0.00317 mol/l
Class :
Soluble
Log S (Ali) :
-2.52
Solubility :
0.51 mg/ml ; 0.00299 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-2.43
Solubility :
0.634 mg/ml ; 0.00372 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
1.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
1.78
Application In Synthesis of [ 4755-72-0 ]
* 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 [ 4755-72-0 ]
Downstream synthetic route of [ 4755-72-0 ]
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2
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[ 7462-76-2 ]
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[ 97-53-0 ]
[ 4755-72-0 ]
(4-allyl-2-methoxy-phenoxy)-phenyl-acetic acid
[ No CAS ]
4
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[ 4755-72-0 ]
[ 10606-73-2 ]
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[ 630-10-4 ]
[ 4755-72-0 ]
[ 17767-85-0 ]
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[ 91679-53-7 ]
[ 95767-42-3 ]
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(2,4-dimethyl-benzyl)-thiourea
[ No CAS ]
[ 93879-25-5 ]
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[ 118020-58-9 ]
[ 97785-34-7 ]
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[ 4755-72-0 ]
[ 111-42-2 ]
[ 28091-18-1 ]
40
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[ 534-13-4 ]
[ 1762-59-0 ]
41
(3S,4S)-1,4-Dichloro-3-hydroxy-4-phenyl-butan-2-one
[ No CAS ]
[ 4755-72-0 ]
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[ 4755-72-0 ]
[ 645-48-7 ]
[ 92554-76-2 ]
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[ 7449-43-6 ]
[ 92968-35-9 ]
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[ 105-55-5 ]
[ 1762-61-4 ]
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[ 4755-72-0 ]
[ 6219-50-7 ]
[ 93721-79-0 ]
46
[ 67-56-1 ]
(1-chloro-2-phenylethenyl)(4-methylphenylsulfonyl)diazene
[ No CAS ]
[ 103-82-2 ]
[ 1483-82-5 ]
[ 4755-72-0 ]
[ 7021-09-2 ]
[ 611-71-2 ]
[ 65-85-0 ]
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[ 98-87-3 ]
[ 124-38-9 ]
[ 103-82-2 ]
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[ 6830-60-0 ]
[ 4755-72-0 ]
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[ 74896-12-1 ]
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[ 131340-53-9 ]
[ 131340-52-8 ]
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[ 79195-43-0 ]
[ 131340-48-2 ]
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[ 79195-44-1 ]
[ 131340-49-3 ]
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[ 2912-62-1 ]
Yield Reaction Conditions Operation in experiment
95%
With thionyl chloride; In toluene; at 20℃; for 2.5h;Reflux;
The synthetic method is described as follows:85 g of the compound (2) obtained in Example 1 was added to a 500-ml three-necked flask and dissolved in 100 mL of toluene. 62 g of thionyl chloride was added, the mixture was sufficiently dissolved and stirred at room temperature for 2 hours, followed by heating and refluxing for 0.5 h The The resulting solution was concentrated under reduced pressure until no more liquid was distilled off to obtain 90 gAlpha-chlorophenylacetyl chloride in 95% yield.
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[ 124-38-9 ]
[ 100-44-7 ]
[ 103-82-2 ]
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58
[ 2055-46-1 ]
[ 4755-72-0 ]
2-phenyl-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3(2H)-one hydrochloride
[ No CAS ]
59
[ 4755-72-0 ]
N-[α-phenyl-N,N-(dibenzyl)glycinyl]-(S)-proline-glycine methyl ester
[ No CAS ]
60
[ 4755-72-0 ]
N-[α-phenyl-N,N-(dibenzyl)glycinyl]-(S)-proline-(R)-leucine methyl ester
[ No CAS ]
61
[ 4755-72-0 ]
N-[(R)-α-phenyl-N,N-(dibenzyl)glycinyl]-(S)-proline-(S)-leucine methyl ester
[ No CAS ]
62
[ 4755-72-0 ]
N-[α-phenyl-N,N-(dibenzyl)glycinyl]-(S)-proline-(S)-leucine-(R)-alanine methyl ester
[ No CAS ]
63
[ 4755-72-0 ]
N-[α-phenyl-N,N-(dibenzyl)glycinyl]-(S)-proline-(S)-leucine-(S)-alanine methyl ester
[ No CAS ]
64
[ 4755-72-0 ]
[ 59204-21-6 ]
65
[ 4755-72-0 ]
(S)-2-chloro-2-phenylacetic acid methyl ester
[ No CAS ]
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[ 60615-96-5 ]
67
[ 4755-72-0 ]
[ 83523-72-2 ]
68
[ 4755-72-0 ]
4-Ethyl-2-phenyl-3,4-dihydro-2H-benzo[1,4]thiazine
[ No CAS ]
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[ 4755-72-0 ]
[ 114351-26-7 ]
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[ 114351-45-0 ]
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[ 114350-95-7 ]
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[ 114351-34-7 ]
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[ 71-43-2 ]
zirconium (IV)-chloride
[ No CAS ]
[ 4755-72-0 ]
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[ 40934-39-2 ]
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[ 82753-85-3 ]
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[ 70683-04-4 ]
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[ 1233329-53-7 ]
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[ 4755-72-0 ]
[ 321038-73-7 ]
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phenylsulfinyl-phenyl-acetic acid
[ No CAS ]
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[ 70683-04-4 ]
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[ 532-28-5 ]
[ 4755-72-0 ]
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[ 65117-30-8 ]
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[ 53432-40-9 ]