![CAS 1037175-81-7 Methyl 5,8-dioxa-spiro[3.4]octane-2-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1037175-81-7.gif)
CAS RN: 1037175-81-7
Methyl 5,8-dioxa-spiro[3.4]octane-2-carboxylate
- Product code: SSC-005324
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: 100g
- 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 |
|---|---|---|---|---|
| 100g | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
1037175-81-7 / methyl 5,8-dioxaspiro[3.4]octane-2-carboxylate
methyl 5,8-dioxaspiro[3.4]octane-2-carboxylate | Methyl 5,8-dioxa-spiro[3.4]octane-2-carboxylate | MFCD23106444
Basic Information
CAS
1037175-81-7
Multi CAS
No
Molecular Formula
C8H12O4
Molecular Weight
172.180000
Exact Mass
172.073559
SMILES
COC(=O)C1CC2(C1)OCCO2
InChI
InChI=1S/C8H12O4/c1-10-7(9)6-4-8(5-6)11-2-3-12-8/h6H,2-5H2,1H3
InChIKey
BBIJGBVAQMCCEV-UHFFFAOYSA-N
Synonyms
methyl 5,8-dioxaspiro[3.4]octane-2-carboxylate
Methyl 5,8-dioxa-spiro[3.4]octane-2-carboxylate
MFCD23106444
SCHEMBL16820690
AKOS025290891
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.88
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
39.38
TPSA
44.76
LogP / Solubility
WLOGP
0.31
MLOGP
0.27
Consensus LogP
0.19
Log S (ESOL)
-1.04
Class (ESOL)
Soluble
Log S (Ali)
-1.2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.16
Class (SILICOS-IT)
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)
-3.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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