![CAS 1446091-43-5 (1S,1aS,6bR)-ethyl 5-hydroxy-1a,6b-dihydro-1H-cyclopropa[b]benzofuran-1-carboxylate(WX145557) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1446091-43-5.gif)
CAS RN: 1446091-43-5
(1S,1aS,6bR)-ethyl 5-hydroxy-1a,6b-dihydro-1H-cyclopropa[b]benzofuran-1-carboxylate(WX145557)
- Product code: SSC-055821
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: 0.25g
- Available purity: ≥95%
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1446091-43-5 / ethyl (1S,1aS,6bR)-5-hydroxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate
Basic Information
CAS
1446091-43-5
Multi CAS
No
Molecular Formula
C12H12O4
Molecular Weight
220.220000
Exact Mass
220.073559
SMILES
CCOC(=O)[C@H]1[C@H]2[C@@H]1OC3=C2C=C(C=C3)O
InChI
InChI=1S/C12H12O4/c1-2-15-12(14)10-9-7-5-6(13)3-4-8(7)16-11(9)10/h3-5,9-11,13H,2H2,1H3/t9-,10-,11-/m0/s1
InChIKey
NALCAYIRNHHHGC-DCAQKATOSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
55.39
TPSA
55.76
LogP / Solubility
WLOGP
1.43
MLOGP
1.26
XLogP3
1.4
Consensus LogP
1.36
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.52
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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