Alternatived Products of [ 79996-90-0 ]
Product Details of [ 79996-90-0 ]
CAS No. : 79996-90-0
MDL No. : MFCD06658458
Formula :
C12 H9 NO
Boiling Point :
-
Linear Structure Formula : -
InChI Key : PZKDOSHWQBLVJW-UHFFFAOYSA-N
M.W :
183.21
Pubchem ID : 10103838
Synonyms :
Calculated chemistry of [ 79996-90-0 ]
Physicochemical Properties
Num. heavy atoms :
14
Num. arom. heavy atoms :
10
Fraction Csp3 :
0.08
Num. rotatable bonds :
1
Num. H-bond acceptors :
2.0
Num. H-bond donors :
1.0
Molar Refractivity :
54.79
TPSA :
44.02 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
Yes
P-gp substrate :
No
CYP1A2 inhibitor :
Yes
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-6.0 cm/s
Lipophilicity
Log Po/w (iLOGP) :
2.02
Log Po/w (XLOGP3) :
2.0
Log Po/w (WLOGP) :
2.05
Log Po/w (MLOGP) :
1.84
Log Po/w (SILICOS-IT) :
2.8
Consensus Log Po/w :
2.14
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
1.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-2.7
Solubility :
0.367 mg/ml ; 0.002 mol/l
Class :
Soluble
Log S (Ali) :
-2.55
Solubility :
0.515 mg/ml ; 0.00281 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-3.99
Solubility :
0.0188 mg/ml ; 0.000103 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
1.53
Application In Synthesis of [ 79996-90-0 ]
* 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.
Downstream synthetic route of [ 79996-90-0 ]
1
[ 67-56-1 ]
[ 3029-30-9 ]
[ 79996-90-0 ]
[ 78075-59-9 ]
[ 98689-34-0 ]
[ 86-53-3 ]
2
[ 79996-90-0 ]
[ 5072-70-8 ]
[ 76454-99-4 ]
3
[ 3029-30-9 ]
[ 101-81-5 ]
[ 632-50-8 ]
[ 79996-90-0 ]
[ 86-53-3 ]
4
[ 35509-98-9 ]
[ 79996-90-0 ]
[ 94719-68-3 ]
5
[ 62855-39-4 ]
[ 79996-90-0 ]
6
[ 544-92-3 ]
[ 56052-26-7 ]
[ 79996-90-0 ]
7
[ 98-88-4 ]
[ 79996-90-0 ]
[ 145224-19-7 ]
8
[ 100-07-2 ]
[ 79996-90-0 ]
[ 145224-20-0 ]
9
[ 79996-90-0 ]
[ 41014-20-4 ]
10
[ 79996-90-0 ]
[ 79996-91-1 ]
11
[ 79996-90-0 ]
[ 104-81-4 ]
[ 94719-67-2 ]
12
1-cyano-4-(acetoxymethyl)naphthalene
[ No CAS ]
[ 79996-90-0 ]
13
[ 3029-30-9 ]
[ 108-88-3 ]
[ 79996-90-0 ]
[ 78075-59-9 ]
[ 98689-34-0 ]
[ 86-53-3 ]
14
[ 154463-61-3 ]
[ 79996-90-0 ]
15
[ 79996-90-0 ]
[ 103-80-0 ]
[ 123674-43-1 ]
16
[ 22093-99-8 ]
[ 79996-90-0 ]
4-hydroxymethyl-2-methoxymethyl-1,1-dimethyl-2,2a-dihydro-1<i>H</i>-cyclobuta[<i>a</i>]naphthalene-8b-carbonitrile
[ No CAS ]
4-hydroxymethyl-2-methoxymethyl-1,1-dimethyl-2,2a-dihydro-1<i>H</i>-cyclobuta[<i>a</i>]naphthalene-8b-carbonitrile
[ No CAS ]
17
[ 79996-90-0 ]
[ 556-82-1 ]
2,4-bis-hydroxymethyl-1,1-dimethyl-2,2a-dihydro-1<i>H</i>-cyclobuta[<i>a</i>]naphthalene-8b-carbonitrile
[ No CAS ]
2,4-bis-hydroxymethyl-1,1-dimethyl-2,2a-dihydro-1<i>H</i>-cyclobuta[<i>a</i>]naphthalene-8b-carbonitrile
[ No CAS ]
18
[ 79996-90-0 ]
[ 36062-93-8 ]
19
[ 79996-90-0 ]
[ 112929-94-9 ]
20
[ 79996-90-0 ]
C24 H16 N2
[ No CAS ]
21
[ 6627-78-7 ]
[ 79996-90-0 ]
22
[ 36062-93-8 ]
[ 79996-90-0 ]
23
[ 41014-20-4 ]
[ 79996-90-0 ]
24
[ 90-11-9 ]
soda lime
[ No CAS ]
[ 79996-90-0 ]
25
[ 16650-55-8 ]
[ 79996-90-0 ]
26
[ 79996-90-0 ]
[ 79797-94-7 ]
27
[ 79996-90-0 ]
[ 79997-01-6 ]
28
[ 46258-62-2 ]
[ 79996-90-0 ]
29
[ 79996-90-0 ]
exo-8b-cyano-1-ethoxy-4-methoxymethyl-1,2,2a,8b-tetrahydrocyclobuta[a]naphthalene
[ No CAS ]
endo-8b-cyano-1-ethoxy-4-methoxymethyl-1,2,2a,8b-tetrahydrocyclobuta[a]naphthalene
[ No CAS ]
30
[ 79996-90-0 ]
C17 H18 ClNO2
[ No CAS ]
C17 H18 ClNO2
[ No CAS ]
31
[ 79996-90-0 ]
C12 H8 (2) HNO
[ No CAS ]
32
[ 79996-90-0 ]
C16 H16 (2) HNO2
[ No CAS ]
C16 H16 (2) HNO2
[ No CAS ]
33
[ 79996-90-0 ]
endo-8b-cyano-1-(2-hydroxyethoxy)-4-methoxymethyl-1,2,2a,8b-tetrahydrocyclobuta[a]naphthalene
[ No CAS ]
exo-8b-cyano-1-(2-hydroxyethoxy)-4-methoxymethyl-1,2,2a,8b-tetrahydrocyclobuta[a]naphthalene
[ No CAS ]
34
[ 79996-90-0 ]
[ 74-88-4 ]
[ 112929-94-9 ]
35
[ 764-48-7 ]
[ 79996-90-0 ]
endo-8b-cyano-1-(2-hydroxyethoxy)-4-hydroxymethyl-1,2,2a,8b-tetrahydrocyclobuta[a]naphthalene
[ No CAS ]
exo-8b-cyano-1-(2-hydroxyethoxy)-4-hydroxymethyl-1,2,2a,8b-tetrahydrocyclobuta[a]naphthalene
[ No CAS ]
36
[ 79996-90-0 ]
[ 109-92-2 ]
endo-8b-cyano-1-ethoxy-4-hydroxymethyl-1,2,2a,8b-tetrahydrocyclobuta[a]naphthalene
[ No CAS ]
endo-8b-cyano-1-(2-hydroxyethoxy)-4-methyl-1,2,2a,8b-tetrahydrocyclobuta[a]naphthalene
[ No CAS ]
37
[ 79996-90-0 ]
[ 110-75-8 ]
C16 H16 ClNO2
[ No CAS ]
C16 H16 ClNO2
[ No CAS ]
38
[ 109-53-5 ]
[ 79996-90-0 ]
C18 H21 NO2
[ No CAS ]
C18 H21 NO2
[ No CAS ]
39
[ 90-12-0 ]
[ 79996-90-0 ]
40
[ 79996-90-0 ]
1-(4-cyano-1-naphthyl)-2-(1-naphthyl)ethane
[ No CAS ]
41
[ 951-82-6 ]
[ 79996-90-0 ]
4-cyano-1-naphthylmethyl 3,4,5-trimethoxyphenylacetate
[ No CAS ]
42
[ 86-87-3 ]
[ 79996-90-0 ]
4-cyano-1-naphthylmethyl 1-naphthylacetate
[ No CAS ]