Home Cart 0 Sign in  
X

[ CAS No. 22286-82-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 22286-82-4
Chemical Structure| 22286-82-4
Chemical Structure| 22286-82-4
Structure of 22286-82-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 22286-82-4 ]

Related Doc. of [ 22286-82-4 ]

Alternatived Products of [ 22286-82-4 ]

Product Details of [ 22286-82-4 ]

CAS No. :22286-82-4 MDL No. :MFCD00026862
Formula : C11H12O2 Boiling Point : -
Linear Structure Formula :- InChI Key :BOIWYTYYWPXGAT-UHFFFAOYSA-N
M.W : 176.21 Pubchem ID :89651
Synonyms :

Calculated chemistry of [ 22286-82-4 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.18
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.24
TPSA : 26.3 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) : -5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.55
Log Po/w (XLOGP3) : 2.71
Log Po/w (WLOGP) : 2.26
Log Po/w (MLOGP) : 2.49
Log Po/w (SILICOS-IT) : 2.58
Consensus Log Po/w : 2.52

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.72
Solubility : 0.338 mg/ml ; 0.00192 mol/l
Class : Soluble
Log S (Ali) : -2.92
Solubility : 0.214 mg/ml ; 0.00121 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.32
Solubility : 0.0841 mg/ml ; 0.000478 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.84

Safety of [ 22286-82-4 ]

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

Application In Synthesis of [ 22286-82-4 ]

* 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 [ 22286-82-4 ]
  • Downstream synthetic route of [ 22286-82-4 ]

[ 22286-82-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 22286-82-4 ]
  • [ 6120-95-2 ]
Reference: [1] Chemische Berichte, 1986, vol. 119, # 12, p. 3694 - 3703
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 22286-82-4 ]

Aryls

Chemical Structure| 3368-16-9

[ 3368-16-9 ]

2,3-Diphenylacrylic acid

Similarity: 0.76

Chemical Structure| 16110-98-8

[ 16110-98-8 ]

2-Phenylmaleic acid

Similarity: 0.76

Chemical Structure| 7692-89-9

[ 7692-89-9 ]

2-Oxo-4-phenyl-2,5-dihydrofuran-3-carbonitrile

Similarity: 0.76

Chemical Structure| 723304-09-4

[ 723304-09-4 ]

(E)-Ethyl 3-(4-ethylphenyl)acrylate

Similarity: 0.76

Chemical Structure| 18300-89-5

[ 18300-89-5 ]

Ethyl 2-cyano-3-phenylbut-2-enoate

Similarity: 0.75

Alkenes

Chemical Structure| 5438-22-2

[ 5438-22-2 ]

3-(Ethoxycarbonyl)-4,4-diphenylbut-3-enoic acid

Similarity: 0.74

Chemical Structure| 25692-59-5

[ 25692-59-5 ]

Methyl 2-methyl-3-phenylacrylate

Similarity: 0.74

Chemical Structure| 5440-87-9

[ 5440-87-9 ]

Methyl 3-phenylbut-2-enoate

Similarity: 0.74

Chemical Structure| 731018-45-4

[ 731018-45-4 ]

(E)-Ethyl 2-(4-bromophenyl)-3-cyclohexylacrylate

Similarity: 0.74

Chemical Structure| 2495-37-6

[ 2495-37-6 ]

Benzyl methacrylate

Similarity: 0.73

Esters

Chemical Structure| 723304-09-4

[ 723304-09-4 ]

(E)-Ethyl 3-(4-ethylphenyl)acrylate

Similarity: 0.76

Chemical Structure| 39891-79-7

[ 39891-79-7 ]

Methyl 1H-indene-3-carboxylate

Similarity: 0.75

Chemical Structure| 18300-89-5

[ 18300-89-5 ]

Ethyl 2-cyano-3-phenylbut-2-enoate

Similarity: 0.75

Chemical Structure| 54493-88-8

[ 54493-88-8 ]

Methyl 2-(2-methoxyphenyl)acrylate

Similarity: 0.75

Chemical Structure| 488713-19-5

[ 488713-19-5 ]

Dimethyl 2-(4-methoxyphenyl)fumarate

Similarity: 0.75