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[ CAS No. 79996-90-0 ] {[proInfo.proName]}

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Chemical Structure| 79996-90-0
Chemical Structure| 79996-90-0
Structure of 79996-90-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 79996-90-0 ]

CAS No. :79996-90-0 MDL No. :MFCD06658458
Formula : C12H9NO 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

Safety of [ 79996-90-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

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 ]

[ 79996-90-0 ] Synthesis Path-Downstream   1~42

  • 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 ]
  • 6
  • [ 544-92-3 ]
  • [ 56052-26-7 ]
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  • 7
  • [ 98-88-4 ]
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  • [ 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 ]
  • C24H16N2 [ No CAS ]
  • 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 ]
  • C17H18ClNO2 [ No CAS ]
  • C17H18ClNO2 [ No CAS ]
  • 31
  • [ 79996-90-0 ]
  • C12H8(2)HNO [ No CAS ]
  • 32
  • [ 79996-90-0 ]
  • C16H16(2)HNO2 [ No CAS ]
  • C16H16(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 ]
  • 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 ]
  • 38
  • [ 109-53-5 ]
  • [ 79996-90-0 ]
  • C18H21NO2 [ No CAS ]
  • C18H21NO2 [ No CAS ]
  • 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 ]
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