![CAS 63516-30-3 alpha-Hydroxy-alpha-phenylbenzeneacetic acid (3-endo)-8-azabicyclo[3.2.1]oct-3-yl ester hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/63516-30-3.gif)
CAS RN: 63516-30-3
alpha-Hydroxy-alpha-phenylbenzeneacetic acid (3-endo)-8-azabicyclo[3.2.1]oct-3-yl ester hydrochloride
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260308 | 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS63516-30-3
- Purity/Analytical Methods: >99.0%
63516-30-3 / [(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;hydrochloride
Basic Information
CAS
63516-30-3
Multi CAS
Yes
Molecular Formula
C21H24CLNO3
Molecular Weight
373.900000
Exact Mass
373.144471
InChI
InChI=1S/C21H23NO3.ClH/c23-20(25-19-13-17-11-12-18(14-19)22-17)21(24,15-7-3-1-4-8-15)16-9-5-2-6-10-16;/h1-10,17-19,22,24H,11-14H2;1H/t17-,18+,19?;
InChIKey
VPKCUVMIEGXKID-FMJRHHGGSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
102.19
TPSA
58.56
LogP / Solubility
WLOGP
3.17
MLOGP
2.81
XLogP3
3.17
Consensus LogP
3.05
Log S (ESOL)
-4.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.2
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6
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