Alternatived Products of [ 822-66-2 ]
Product Details of [ 822-66-2 ]
CAS No. : 822-66-2
MDL No. : MFCD00040176
Formula :
C6 H10 O
Boiling Point :
-
Linear Structure Formula : -
InChI Key : ABZZOPIABWYXSN-UHFFFAOYSA-N
M.W :
98.14
Pubchem ID : 556685
Synonyms :
Calculated chemistry of [ 822-66-2 ]
Physicochemical Properties
Num. heavy atoms :
7
Num. arom. heavy atoms :
0
Fraction Csp3 :
0.67
Num. rotatable bonds :
0
Num. H-bond acceptors :
1.0
Num. H-bond donors :
1.0
Molar Refractivity :
29.53
TPSA :
20.23 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) :
-6.1 cm/s
Lipophilicity
Log Po/w (iLOGP) :
1.75
Log Po/w (XLOGP3) :
1.12
Log Po/w (WLOGP) :
1.09
Log Po/w (MLOGP) :
1.0
Log Po/w (SILICOS-IT) :
1.19
Consensus Log Po/w :
1.23
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
2.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-1.15
Solubility :
6.88 mg/ml ; 0.0701 mol/l
Class :
Very soluble
Log S (Ali) :
-1.14
Solubility :
7.14 mg/ml ; 0.0727 mol/l
Class :
Very soluble
Log S (SILICOS-IT) :
-0.19
Solubility :
63.2 mg/ml ; 0.644 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
1.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
2.88
Application In Synthesis of [ 822-66-2 ]
* 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 [ 822-66-2 ]
Downstream synthetic route of [ 822-66-2 ]
1
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[ 822-66-2 ]
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[ 101878-02-8 ]
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[ 822-66-2 ]
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[ 504-01-8 ]
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[ 822-66-2 ]
5
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[ 822-66-2 ]
Yield Reaction Conditions Operation in experiment
j0505] Step 1; To a solution of 9-BEN (0.5 M solution in THF, 40.00 mE, 20.00 mmol) at 0 C. was slowly added cyclohexa-1,4-diene (1.88 mE, 20.00 mmol). The resulting mixture was allowed to slowly warm to RT and stirred 16 h. To the stirring solution at RT, was added 3 M NaOH (6 mE) followed by dropwise addition of a 30% aq. solution of hydrogen peroxide. The reaction mixture was then refluxed for 1 hr then cooled to RT and diluted with Et20 and brine. The organics were separated, washed with water and concentrated in vacuo. The resulting crude material was purified on silica gel eluting with a solvent gradient of 0% to 60% EtOAc in hexanes to afford cyclohex-3-enol.
Reference:
[1]Organic and Biomolecular Chemistry,2003,vol. 1,p. 2173 - 2186
[2]Journal of Organic Chemistry,1977,vol. 42,p. 2836 - 2839
[3]Journal of the American Chemical Society,1985,vol. 107,p. 7978 - 7982
[4]Journal of Organic Chemistry,1990,vol. 55,p. 1019 - 1023
[5]Patent: US2016/151375,2016,A1 .Location in patent: Paragraph 0505
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[ 822-66-2 ]
[ 57440-60-5 ]
7
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[ 822-66-2 ]
[ 57440-60-5 ]
8
Thallium tris(trifluoroacetate)
[ No CAS ]
[ 822-66-2 ]
6-Trifluoracetoxy-hexen-4-al
[ No CAS ]
9
[ 6253-27-6 ]
[ 822-66-2 ]
10
[ 1165952-92-0 ]
[ 1069-54-1 ]
[ 822-66-2 ]
11
[ 822-66-2 ]
[ 74-88-4 ]
[ 15766-93-5 ]
12
[ 6974-32-9 ]
[ 822-66-2 ]
cyclohex-3-enyl 2,3,5-tri-O-benzoyl-β-D-ribofuranoside
[ No CAS ]
13
[ 279-49-2 ]
[ 6995-79-5 ]
[ 931-71-5 ]
[ 822-67-3 ]
[ 822-66-2 ]
14
[ 285-52-9 ]
[ 822-66-2 ]
15
[ 75-77-4 ]
[ 822-66-2 ]
[ 66957-17-3 ]
16
[ 930-68-7 ]
[ 4096-34-8 ]
[ 822-67-3 ]
[ 822-66-2 ]
17
[ 108-43-0 ]
[ 822-66-2 ]
[ 108-93-0 ]
[ 108-95-2 ]
18
[ 75-07-0 ]
[ 1165952-91-9 ]
[ 931-17-9 ]
[ 504-01-8 ]
[ 556-48-9 ]
[ 40391-19-3 ]
[ 822-66-2 ]
19
[ 108-46-3 ]
[ 504-01-8 ]
[ 822-66-2 ]
[ 108-93-0 ]
20
[ 6995-79-5 ]
[ 822-66-2 ]
21
[ 504-01-8 ]
[ 7726-95-6 ]
[ 822-66-2 ]
22
[ 6995-79-5 ]
[ 7664-93-9 ]
steam
[ No CAS ]
[ 822-66-2 ]
23
[ 6995-79-5 ]
[ 144-62-7 ]
steam
[ No CAS ]
[ 822-66-2 ]
24
[ 504-01-8 ]
[ 7664-93-9 ]
[ 1165952-92-0 ]
[ 1165952-91-9 ]
[ 822-66-2 ]
25
[ 115109-21-2 ]
[ 822-66-2 ]
1-(cyclohex-3-enyloxymethyl)-4-[18F]fluoro-benzene
[ No CAS ]
26
[ 459-57-4 ]
[ 822-66-2 ]
1-(cyclohex-3-enyloxymethyl)-4-fluoro-benzene
[ No CAS ]
27
[ 285-58-5 ]
[ 13668-59-2 ]
[ 822-58-2 ]
[ 822-58-2 ]
[ 822-66-2 ]
28
[ 822-66-2 ]
[ 814-68-6 ]
C9 H12 O2
[ No CAS ]
29
[ 822-66-2 ]
(bicyclo[2.2.1]hept-2-ene-5-carbonyl)-X
[ No CAS ]
C14 H18 O2
[ No CAS ]
30
[ 285-58-5 ]
bicyclo[3.1.0]hexan-2-ol
[ No CAS ]
(1R,5S)-bicyclo[3.1.0]hexan-3-ol
[ No CAS ]
[ 13668-59-2 ]
[ 822-66-2 ]
31
[ 411224-48-1 ]
[ 822-66-2 ]
32
[ 822-66-2 ]
(+/-)-(1α, 3β, 6α)-3-t-butyldimethylsilyloxy-7-oxabicyclo[4.1.0]-heptane
[ No CAS ]
33
[ 822-66-2 ]
(+/-)-(1α, 3α, 6α)-3-t-butyldimethylsilyloxy-7-oxabicyclo[4.1.0]-heptane
[ No CAS ]
34
[ 822-66-2 ]
[ 129832-35-5 ]
35
[ 822-66-2 ]
[ 129832-33-3 ]
36
[ 822-66-2 ]
[ 129801-84-9 ]
37
[ 822-66-2 ]
[ 84029-18-5 ]
38
[ 822-66-2 ]
[ 84049-33-2 ]
39
[ 822-66-2 ]
tosylating agent
[ No CAS ]
[ 445481-11-8 ]
40
[ 822-66-2 ]
tosylating agent
[ No CAS ]
[ 140363-96-8 ]
41
[ 822-66-2 ]
tosylating agent
[ No CAS ]
[ 135182-46-6 ]
42
[ 822-66-2 ]
tosylating agent
[ No CAS ]
trans/cis-(+/-)-5-Benzyloxycyclohex-2-enol
[ No CAS ]
43
[ 822-66-2 ]
tosylating agent
[ No CAS ]
(+/-)-2,4-Di-O-benzylcyclohex-5-ene-1,2,4-triol
[ No CAS ]
44
[ 822-66-2 ]
tosylating agent
[ No CAS ]
(+/-)-2,4-Di-O-benzyl-6-O-<2-(p-methoxybenzyloxy)ethyl>cyclohexane-1,2,4,6-tetraol
[ No CAS ]
45
[ 822-66-2 ]
tosylating agent
[ No CAS ]
(+/-)-2,4-Di-O-benzyl-6-O-(2-dibenzyloxyphosphoryloxyethyl)cyclohexane-1,2,4,6-tetraol
[ No CAS ]
46
[ 822-66-2 ]
tosylating agent
[ No CAS ]
(+/-)-2,4-Di-O-benzyl-1-O-diphenoxyphosphoryl-6-O-(2-hydroxyethyl)cyclohexane-1,2,4,6-tetraol
[ No CAS ]
47
[ 822-66-2 ]
tosylating agent
[ No CAS ]
(+/-)-2,4-Di-O-benzyl-1-O-diphenoxyphosphoryl-6-O-<2-(p-methoxybenzyloxy)ethyl>cyclohexane-1,2,4,6-tetraol
[ No CAS ]
48
[ 822-66-2 ]
tosylating agent
[ No CAS ]
[ 189382-90-9 ]
49
[ 822-66-2 ]
tosylating agent
[ No CAS ]
[ 189382-95-4 ]
50
[ 822-66-2 ]
tosylating agent
[ No CAS ]
(+/-)-1-O-Diphenoxyphosphoryl-2,4-di-O-benzyl-6-O-(2-benzyloxyethyl)cyclohexane-1,2,4,6-tetraol
[ No CAS ]
51
[ 822-66-2 ]
tosylating agent
[ No CAS ]
[ 173398-40-8 ]
52
[ 822-66-2 ]
tosylating agent
[ No CAS ]
[ 173316-29-5 ]
53
[ 822-66-2 ]
tosylating agent
[ No CAS ]
(+/-)-2,4-Di-O-benzyl-6-O-(2-benzyloxyethyl)-1-O-dibenzyloxyphosphorylcyclohexane-1,2,4,6-tetraol
[ No CAS ]
54
[ 822-66-2 ]
tosylating agent
[ No CAS ]
cis-(+/-)-5-Benzyloxy-2,3-epoxycyclohexanol
[ No CAS ]
55
[ 822-66-2 ]
tosylating agent
[ No CAS ]
(-)-(1R,2R,4R,6R)-6-O-(2-Hydroxyethyl)-1-O-phosphonatocyclohexane-1,2,4,6-tetraol
[ No CAS ]
56
[ 822-66-2 ]
tosylating agent
[ No CAS ]
(+)-(1S,2S,4S,6S)-6-O-(2-Hydroxyethyl)-1-O-phosphonatocyclohexane-1,2,4,6-tetraol
[ No CAS ]
57
[ 822-66-2 ]
tosylating agent
[ No CAS ]
(1RS,2RS,4RS,6RS)-6-O-(2'-hydroxyethyl)-cyclohexane-1,2,4,6-tetraol 1-phosphate
[ No CAS ]
58
[ 822-66-2 ]
tosylating agent
[ No CAS ]
(+/-)-6-O-(2-Phosphonatooxyethyl)cyclohexane-1,2,4,6-tetraol
[ No CAS ]
59
[ 822-66-2 ]
tosylating agent
[ No CAS ]
[ 174591-48-1 ]
60
[ 822-66-2 ]
tosylating agent
[ No CAS ]
[ 173398-39-5 ]
61
[ 822-66-2 ]
tosylating agent
[ No CAS ]
(+/-)-2,4-Di-O-benzyl-6-O-(2-benzyloxyethyl)cyclohexane-1,2,4,6-tetraol
[ No CAS ]
62
[ 822-66-2 ]
tosylating agent
[ No CAS ]
[ 173398-36-2 ]
63
[ 822-66-2 ]
tosylating agent
[ No CAS ]
[ 173316-30-8 ]
64
[ 822-66-2 ]
tosylating agent
[ No CAS ]
[ 13314-31-3 ]
65
[ 822-66-2 ]
tosylating agent
[ No CAS ]
[ 13314-31-3 ]
66
[ 822-66-2 ]
tosylating agent
[ No CAS ]
[ 117549-88-9 ]
67
[ 822-66-2 ]
tosylating agent
[ No CAS ]
(+/-)-(1R,2R,4R)-cyclohexane-1,2,4-triol tris(diphenylphosphate)
[ No CAS ]
68
[ 822-66-2 ]
tosylating agent
[ No CAS ]
(+/-)-(1R,2R,4S)-cyclohexane-1,2,4-triol tris(diphenylphosphate)
[ No CAS ]
69
[ 822-66-2 ]
tosylating agent
[ No CAS ]
(+/-)-(1R,2R,4R)-(trans-1,2-O-cyclohexylidene)cyclohexan-4-ol
[ No CAS ]
70
[ 822-66-2 ]
tosylating agent
[ No CAS ]
(+/-)-(1R,2R,4S)-(trans-1,2-O-cyclohexylidene)cyclohexan-4-ol
[ No CAS ]
71
[ 822-66-2 ]
tosylating agent
[ No CAS ]
(+/-)-(1R,2S,4S)-cyclohexane-1,2,4-triol tribenzoate
[ No CAS ]
72
[ 822-66-2 ]
tosylating agent
[ No CAS ]
(+/-)-(1R,2S,4R)-cyclohexane-1,2,4-triol tribenzoate
[ No CAS ]
73
[ 822-66-2 ]
tosylating agent
[ No CAS ]
(+/-)-(1R,2R,4S)-cyclohexane-1,2,4-triol trisphosphate
[ No CAS ]
74
[ 822-66-2 ]
Acetic acid (1S,6R)-(7-oxa-bicyclo[4.1.0]hept-3-yl) ester
[ No CAS ]
75
[ 822-66-2 ]
2-Ethyl-3-((1R,3S,6S)-3-hydroxy-7-aza-bicyclo[4.1.0]hept-7-yl)-3H-quinazolin-4-one
[ No CAS ]
76
[ 822-66-2 ]
Acetic acid (1R,3R,6S)-7-(2-ethyl-4-oxo-4H-quinazolin-3-yl)-7-aza-bicyclo[4.1.0]hept-3-yl ester
[ No CAS ]
77
[ 822-66-2 ]
Acetic acid (1R,3S,6S)-7-(2-ethyl-4-oxo-4H-quinazolin-3-yl)-7-aza-bicyclo[4.1.0]hept-3-yl ester
[ No CAS ]
78
[ 108-43-0 ]
aqueous KOH
[ No CAS ]
[ 822-66-2 ]
79
[ 95-57-8 ]
[ 822-66-2 ]
80
[ 106-48-9 ]
[ 822-66-2 ]
81
[ 822-66-2 ]
3-<(tert-Butyldiphenylsilyl)oxy>-7-oxabicyclo<4.1.0>heptane
[ No CAS ]
82
[ 822-66-2 ]
[ 117918-52-2 ]
83
[ 822-66-2 ]
[ 117918-53-3 ]
84
[ 822-66-2 ]
[ 117918-48-6 ]
85
[ 285-58-5 ]
[ 1755-04-0 ]
[ 13668-59-2 ]
bicyclo[3.1.0]hexane-3-ol
[ No CAS ]
[ 822-58-2 ]
[ 822-58-2 ]
[ 822-66-2 ]