![CAS 1113001-76-5 3-(2-(tert-Butoxy)-2-oxoethyl)bicyclo[1.1.1]pentane-1-carboxylicacid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1113001-76-5.gif)
CAS RN: 1113001-76-5
3-(2-(tert-Butoxy)-2-oxoethyl)bicyclo[1.1.1]pentane-1-carboxylicacid
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.20250720 | 100mg / 250mg | Out of stock | 1 business days | Inquiry |
- Product code: SSC-012115
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 |
1113001-76-5 / 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylic acid
Bicyclo[1.1.1]pentane-1-acetic acid, 3-carboxy-, 1-(1,1-dimethylethyl) ester | 3-[2-(TERT-BUTOXY)-2-OXOETHYL]BICYCLO[1.1.1]PENTANE-1-CARBOXYLIC ACID | MFCD27987017
Basic Information
CAS
1113001-76-5
Multi CAS
No
Molecular Formula
C12H18O4
Molecular Weight
226.270000
Exact Mass
226.120509
SMILES
CC(C)(C)OC(=O)CC12CC(C1)(C2)C(=O)O
InChI
InChI=1S/C12H18O4/c1-10(2,3)16-8(13)4-11-5-12(6-11,7-11)9(14)15/h4-7H2,1-3H3,(H,14,15)
InChIKey
KRVGWJDDWNGIED-UHFFFAOYSA-N
Synonyms
Bicyclo[1.1.1]pentane-1-acetic acid, 3-carboxy-, 1-(1,1-dimethylethyl) ester
3-[2-(TERT-BUTOXY)-2-OXOETHYL]BICYCLO[1.1.1]PENTANE-1-CARBOXYLIC ACID
MFCD27987017
3-(2-(tert-Butoxy)-2-oxoethyl)bicyclo[1.1.1]pentane-1-carboxylic acid
3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylic acid
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.83
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
56.81
TPSA
63.6
LogP / Solubility
WLOGP
1.97
MLOGP
1.74
XLogP3
1.1
Consensus LogP
1.6
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.13
Class (SILICOS-IT)
Poorly 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)
-2.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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