![CAS 1442644-14-5 8H-Indeno[1,2-d]oxazole-2-acetonitrile, α-[(3aS,8aR)-3a,8a-dihydro-8H-indeno[1,2-d]oxazol-2-yl]-3a,8a-dihydro-, (3aS,8aR)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1442644-14-5.gif)
CAS RN: 1442644-14-5
8H-Indeno[1,2-d]oxazole-2-acetonitrile, α-[(3aS,8aR)-3a,8a-dihydro-8H-indeno[1,2-d]oxazol-2-yl]-3a,8a-dihydro-, (3aS,8aR)-
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260622 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1442644-14-5
- Purity/Analytical Methods: >99.0%
1442644-14-5 / 2,2-bis[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]acetonitrile
Basic Information
CAS
1442644-14-5
Multi CAS
No
Molecular Formula
C22H17N3O2
Molecular Weight
355.400000
Exact Mass
355.132077
SMILES
C1[C@@H]2[C@H](C3=CC=CC=C31)N=C(O2)C(C#N)C4=N[C@@H]5[C@H](O4)CC6=CC=CC=C56
InChI
InChI=1S/C22H17N3O2/c23-11-16(21-24-19-14-7-3-1-5-12(14)9-17(19)26-21)22-25-20-15-8-4-2-6-13(15)10-18(20)27-22/h1-8,16-20H,9-10H2/t17-,18-,19+,20+/m1/s1
InChIKey
PLCQFKBSQBOOOY-ZRNYENFQSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
99.49
TPSA
66.97
LogP / Solubility
WLOGP
3.32
MLOGP
2.94
XLogP3
3.1
Consensus LogP
3.12
Log S (ESOL)
-4.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.96
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)
-2.53
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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