Home Cart 0 Sign in  

[ CAS No. 1508-65-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1508-65-2
Chemical Structure| 1508-65-2
Structure of 1508-65-2 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1508-65-2 ]

Related Doc. of [ 1508-65-2 ]

Alternatived Products of [ 1508-65-2 ]

Product Details of [ 1508-65-2 ]

CAS No. :1508-65-2 MDL No. :MFCD00072150
Formula : C22H32ClNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :SWIJYDAEGSIQPZ-UHFFFAOYSA-N
M.W : 393.95 Pubchem ID :91505
Synonyms :
Oxybutynin hydrochloride;Oxybutynin (hydrochloride);MJ4309-1
Chemical Name :4-(Diethylamino)but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate hydrochloride

Calculated chemistry of [ 1508-65-2 ]

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.59
Num. rotatable bonds : 8
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 111.75
TPSA : 49.77 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 4.98
Log Po/w (WLOGP) : 4.12
Log Po/w (MLOGP) : 3.29
Log Po/w (SILICOS-IT) : 4.0
Consensus Log Po/w : 3.28

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.06
Solubility : 0.00346 mg/ml ; 0.00000878 mol/l
Class : Moderately soluble
Log S (Ali) : -5.76
Solubility : 0.000678 mg/ml ; 0.00000172 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.76
Solubility : 0.00677 mg/ml ; 0.0000172 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.22

Safety of [ 1508-65-2 ]

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 [ 1508-65-2 ]

* 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 [ 1508-65-2 ]
  • Downstream synthetic route of [ 1508-65-2 ]

[ 1508-65-2 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 1508-65-2 ]
  • [ 10575-25-4 ]
  • [ 4335-77-7 ]
Reference: [1] Farmaco, 2005, vol. 60, # 8, p. 689 - 699
  • 2
  • [ 1508-65-2 ]
  • [ 4335-77-7 ]
Reference: [1] Drug Metabolism and Disposition, 2012, vol. 40, # 5, p. 902 - 906
  • 3
  • [ 1508-65-2 ]
  • [ 5633-20-5 ]
Reference: [1] Patent: WO2009/122429, 2009, A2, . Location in patent: Page/Page column 7
Same Skeleton Products
Historical Records

Similar Product of
[ 1508-65-2 ]

Chemical Structure| 5633-20-5

A144038[ 5633-20-5 ]

4-(Diethylamino)but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate

Reason: Free-salt