![CAS 1354558-61-4 2,2′-Bi-8H-indeno[1,2-d]oxazole, 3’a,3a,8’a,8a-tetrahydro-, (3’aR,3aR,8’aS,8aS)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1354558-61-4.gif)
CAS RN: 1354558-61-4
2,2′-Bi-8H-indeno[1,2-d]oxazole, 3’a,3a,8’a,8a-tetrahydro-, (3’aR,3aR,8’aS,8aS)-
- Product code: SSC-043790
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
1354558-61-4 / (3aS,8bR)-2-[(3aS,8bR)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
Basic Information
CAS
1354558-61-4
Multi CAS
No
Molecular Formula
C20H16N2O2
Molecular Weight
316.400000
Exact Mass
316.121178
SMILES
C1[C@H]2[C@@H](C3=CC=CC=C31)N=C(O2)C4=N[C@H]5[C@@H](O4)CC6=CC=CC=C56
InChI
InChI=1S/C20H16N2O2/c1-3-7-13-11(5-1)9-15-17(13)21-19(23-15)20-22-18-14-8-4-2-6-12(14)10-16(18)24-20/h1-8,15-18H,9-10H2/t15-,16-,17+,18+/m0/s1
InChIKey
SBYJTMJEUZSVQN-WNRNVDISSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
90.39
TPSA
43.18
LogP / Solubility
WLOGP
3.18
MLOGP
2.81
XLogP3
3.4
Consensus LogP
3.13
Log S (ESOL)
-4.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.45
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.47
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
No
Log Kp (skin permeation)
-2.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
6
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