![CAS 1402851-52-8 1-[(4S)-4-tert-Butyl-4,5-dihydro-2-oxazolyl]isoquinoline molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1402851-52-8.gif)
CAS RN: 1402851-52-8
1-[(4S)-4-tert-Butyl-4,5-dihydro-2-oxazolyl]isoquinoline
Product Availability
Choose a grade to view its available package options.
5 package records4 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260401 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1402851-52-8
- Purity/Analytical Methods: >99.0%
1402851-52-8 / (4S)-4-tert-butyl-2-isoquinolin-1-yl-4,5-dihydro-1,3-oxazole
Basic Information
CAS
1402851-52-8
Multi CAS
No
Molecular Formula
C16H18N2O
Molecular Weight
254.330000
Exact Mass
254.141913
SMILES
CC(C)(C)[C@H]1COC(=N1)C2=NC=CC3=CC=CC=C32
InChI
InChI=1S/C16H18N2O/c1-16(2,3)13-10-19-15(18-13)14-12-7-5-4-6-11(12)8-9-17-14/h4-9,13H,10H2,1-3H3/t13-/m1/s1
InChIKey
YFSNGZCIVOUXHS-CYBMUJFWSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
77.48
TPSA
34.48
LogP / Solubility
WLOGP
3.43
MLOGP
3.02
XLogP3
3.7
Consensus LogP
3.38
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.28
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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