Home Cart 0 Sign in  

[ CAS No. 52709-86-1 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 52709-86-1
Chemical Structure| 52709-86-1
Structure of 52709-86-1 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 52709-86-1 ]

Related Doc. of [ 52709-86-1 ]

Alternatived Products of [ 52709-86-1 ]

Product Details of [ 52709-86-1 ]

CAS No. :52709-86-1 MDL No. :MFCD00183206
Formula : C16H15NO Boiling Point : -
Linear Structure Formula :- InChI Key :RZCQJZFWJZHMPK-UHFFFAOYSA-N
M.W : 237.30 Pubchem ID :104291
Synonyms :

Calculated chemistry of [ 52709-86-1 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.19
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 72.7
TPSA : 33.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.97
Log Po/w (XLOGP3) : 4.13
Log Po/w (WLOGP) : 4.01
Log Po/w (MLOGP) : 3.11
Log Po/w (SILICOS-IT) : 4.26
Consensus Log Po/w : 3.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.14
Solubility : 0.0171 mg/ml ; 0.000072 mol/l
Class : Moderately soluble
Log S (Ali) : -4.53
Solubility : 0.007 mg/ml ; 0.0000295 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.94
Solubility : 0.00027 mg/ml ; 0.00000114 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.0

Safety of [ 52709-86-1 ]

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

Application In Synthesis of [ 52709-86-1 ]

* 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 [ 52709-86-1 ]
  • Downstream synthetic route of [ 52709-86-1 ]

[ 52709-86-1 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 19812-93-2 ]
  • [ 106-94-5 ]
  • [ 52709-86-1 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1984, vol. 20, p. 1192 - 1195[2] Zhurnal Organicheskoi Khimii, 1984, vol. 20, # 6, p. 1310 - 1314
  • 2
  • [ 31835-63-9 ]
  • [ 52709-86-1 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1984, vol. 20, p. 1192 - 1195[2] Zhurnal Organicheskoi Khimii, 1984, vol. 20, # 6, p. 1310 - 1314
  • 3
  • [ 4854-84-6 ]
  • [ 52709-86-1 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1984, vol. 20, p. 1192 - 1195[2] Zhurnal Organicheskoi Khimii, 1984, vol. 20, # 6, p. 1310 - 1314
  • 4
  • [ 127783-75-9 ]
  • [ 52709-86-1 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1984, vol. 20, p. 1192 - 1195[2] Zhurnal Organicheskoi Khimii, 1984, vol. 20, # 6, p. 1310 - 1314
Same Skeleton Products
Historical Records