Home Cart 0 Sign in  
X

[ CAS No. 22531-06-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 22531-06-2
Chemical Structure| 22531-06-2
Chemical Structure| 22531-06-2
Structure of 22531-06-2 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 22531-06-2 ]

Related Doc. of [ 22531-06-2 ]

Alternatived Products of [ 22531-06-2 ]

Product Details of [ 22531-06-2 ]

CAS No. :22531-06-2 MDL No. :MFCD11518791
Formula : C12H14O Boiling Point : -
Linear Structure Formula :- InChI Key :BMHUHOFPKFAGAR-UHFFFAOYSA-N
M.W : 174.24 Pubchem ID :231508
Synonyms :

Calculated chemistry of [ 22531-06-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.42
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.07
TPSA : 17.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.37
Log Po/w (XLOGP3) : 2.82
Log Po/w (WLOGP) : 2.77
Log Po/w (MLOGP) : 2.58
Log Po/w (SILICOS-IT) : 3.83
Consensus Log Po/w : 2.87

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.97
Solubility : 0.186 mg/ml ; 0.00107 mol/l
Class : Soluble
Log S (Ali) : -2.84
Solubility : 0.254 mg/ml ; 0.00146 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.18
Solubility : 0.0114 mg/ml ; 0.0000656 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.74

Safety of [ 22531-06-2 ]

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 [ 22531-06-2 ]

* 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 [ 22531-06-2 ]
  • Downstream synthetic route of [ 22531-06-2 ]

[ 22531-06-2 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 5467-53-8 ]
  • [ 22531-06-2 ]
Reference: [1] ChemMedChem, 2018, vol. 13, # 11, p. 1092 - 1097
[2] Chemische Berichte, 1923, vol. 56, p. 630
[3] Chemical and Pharmaceutical Bulletin, 1968, vol. 16, # 12, p. 2456 - 2462
[4] Journal of the Indian Chemical Society, 1992, vol. 69, # 1, p. 26 - 28
[5] Annales de Chimie (Cachan, France), 1938, vol. <11> 9, p. 5,82[6] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1936, vol. 202, p. 1679
[7] Journal of the American Chemical Society, 1940, vol. 62, p. 2219,2221[8] Journal of the American Chemical Society, 1940, vol. 62, p. 2550
[9] Patent: US5731352, 1998, A,
  • 2
  • [ 855215-98-4 ]
  • [ 22531-06-2 ]
Reference: [1] Journal of the American Chemical Society, 1940, vol. 62, p. 2219,2221[2] Journal of the American Chemical Society, 1940, vol. 62, p. 2550
[3] Annales de Chimie (Cachan, France), 1938, vol. <11> 9, p. 5,82[4] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1936, vol. 202, p. 1679
[5] Journal of the Chemical Society, 1956, p. 3857,3860
  • 3
  • [ 49594-75-4 ]
  • [ 22531-06-2 ]
Reference: [1] Chemische Berichte, 1923, vol. 56, p. 630
[2] ChemMedChem, 2018, vol. 13, # 11, p. 1092 - 1097
  • 4
  • [ 855221-60-2 ]
  • [ 22531-06-2 ]
Reference: [1] Annales de Chimie (Cachan, France), 1938, vol. <11> 9, p. 5,82[2] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1936, vol. 202, p. 1679
  • 5
  • [ 7664-93-9 ]
  • [ 5467-53-8 ]
  • [ 22531-06-2 ]
Reference: [1] Chemische Berichte, 1923, vol. 56, p. 630
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 22531-06-2 ]

Aryls

Chemical Structure| 2142-76-9

[ 2142-76-9 ]

1-(2,6-Dimethylphenyl)ethanone

Similarity: 0.97

Chemical Structure| 2142-71-4

[ 2142-71-4 ]

1-(2,3-Dimethylphenyl)ethanone

Similarity: 0.97

Chemical Structure| 2040-14-4

[ 2040-14-4 ]

2'-Methylpropiophenone

Similarity: 0.97

Chemical Structure| 495-40-9

[ 495-40-9 ]

1-Phenylbutan-1-one

Similarity: 0.97

Chemical Structure| 577-16-2

[ 577-16-2 ]

1-(o-Tolyl)ethanone

Similarity: 0.97

Ketones

Chemical Structure| 2142-76-9

[ 2142-76-9 ]

1-(2,6-Dimethylphenyl)ethanone

Similarity: 0.97

Chemical Structure| 826-73-3

[ 826-73-3 ]

6,7,8,9-Tetrahydro-5H-benzo[7]annulen-5-one

Similarity: 0.97

Chemical Structure| 2142-71-4

[ 2142-71-4 ]

1-(2,3-Dimethylphenyl)ethanone

Similarity: 0.97

Chemical Structure| 2040-14-4

[ 2040-14-4 ]

2'-Methylpropiophenone

Similarity: 0.97

Chemical Structure| 495-40-9

[ 495-40-9 ]

1-Phenylbutan-1-one

Similarity: 0.97