![CAS 2168032-82-2 methyl 2-(3-(2-hydroxyethyl)bicyclo[1.1.1]pentan-1-yl)acetate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2168032-82-2.png)
CAS RN: 2168032-82-2
methyl 2-(3-(2-hydroxyethyl)bicyclo[1.1.1]pentan-1-yl)acetate
- Product code: SSC-104169
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: ＞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 |
|---|---|---|---|---|
| 0.25g | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
2168032-82-2 / methyl 2-[3-(2-hydroxyethyl)-1-bicyclo[1.1.1]pentanyl]acetate
Basic Information
CAS
2168032-82-2
Multi CAS
No
Molecular Formula
C10H16O3
Molecular Weight
184.230000
Exact Mass
184.109944
SMILES
COC(=O)CC12CC(C1)(C2)CCO
InChI
InChI=1S/C10H16O3/c1-13-8(12)4-10-5-9(6-10,7-10)2-3-11/h11H,2-7H2,1H3
InChIKey
RXQODWXAQXSAMD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.9
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.05
TPSA
46.53
LogP / Solubility
WLOGP
1.1
MLOGP
0.97
XLogP3
1.1
Consensus LogP
1.06
Log S (ESOL)
-1.41
Class (ESOL)
Soluble
Log S (Ali)
-1.87
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.25
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)
-3.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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