![CAS 1914148-51-8 Spiro[isochroman-1,4′-piperidine] 2,2,2-trifluoroacetate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1914148-51-8.gif)
CAS RN: 1914148-51-8
Spiro[isochroman-1,4′-piperidine] 2,2,2-trifluoroacetate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260430 | 250mg | Out of stock | Inquiry |
- Product code: starshine_CAS1914148-51-8
- Purity/Analytical Methods: >99.0%
1914148-51-8 / spiro[3,4-dihydroisochromene-1,4'-piperidine];2,2,2-trifluoroacetic acid
Basic Information
CAS
1914148-51-8
Multi CAS
No
Molecular Formula
C15H18F3NO3
Molecular Weight
317.300000
Exact Mass
317.123878
SMILES
C1COC2(CCNCC2)C3=CC=CC=C31.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C13H17NO.C2HF3O2/c1-2-4-12-11(3-1)5-10-15-13(12)6-8-14-9-7-13;3-2(4,5)1(6)7/h1-4,14H,5-10H2;(H,6,7)
InChIKey
CSFLQNONWWVEEL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.53
H-bond acceptors
3
H-bond donors
2
Molar refractivity
73.57
TPSA
58.56
LogP / Solubility
WLOGP
2.47
MLOGP
2.19
XLogP3
2.47
Consensus LogP
2.38
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.95
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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