Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 5g, 10g, 25g
- Available purity: >97%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | -- | 5 In Stock | Beijing | Inquiry |
| 1g | >97% | 5 In Stock | Hong Kong | Inquiry |
| 5g | -- | 4 In Stock | Beijing | Inquiry |
| 5g | >97% | 4 In Stock | Beijing | Inquiry |
| 10g | -- | 0 Out of Stock | Shenzhen | Inquiry |
| 10g | >97% | 0 Out of Stock | Shanghai | Inquiry |
| 25g | -- | 0 Out of Stock | Shanghai | Inquiry |
| 25g | >97% | 0 Out of Stock | Hong Kong | Inquiry |
796875-53-1 / 4-tert-butyl-2-ethoxybenzoic acid
Basic Information
CAS
796875-53-1
Multi CAS
No
Molecular Formula
C13H18O3
Molecular Weight
222.280000
Exact Mass
222.125594
InChI
InChI=1S/C13H18O3/c1-5-16-11-8-9(13(2,3)4)6-7-10(11)12(14)15/h6-8H,5H2,1-4H3,(H,14,15)
InChIKey
UZRSFWUQUGFVBS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
63.27
TPSA
46.53
LogP / Solubility
WLOGP
3.08
MLOGP
2.71
XLogP3
3.5
Consensus LogP
3.1
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.61
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.02
Class (SILICOS-IT)
Slightly 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)
-1.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
1-((tert-Butoxycarbonyl)aMino)-2,2-difluorocyclopropanecarboxylic acid
- CAS RN: 796882-45-6
- Product Code: SSC-188799
-
(2S,4R)-4-fluoropyrrolodine-2-carboxaMide HCl
- CAS RN: 796884-06-5
- Product Code: starshine_CAS796884-06-5
- Purity/Analytical method: >99.0%
-
methyl 3-methylbicyclo[1.1.1]pentane-1-carboxylate
- CAS RN: 796963-31-0
- Product Code: SSC-188806
-
3-Methylbicyclo[1.1.1]pentan-1-aminehydrochloride
- CAS RN: 796963-34-3
- Product Code: SSC-188807
-
(1R,4R)-2,5-Diphenylbicyclo[2.2.2]octa-2,5-diene
- CAS RN: 796966-15-9
- Product Code: SSC-188808
-
![CAS 796963-31-0 methyl 3-methylbicyclo[1.1.1]pentane-1-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/796963-31-0.gif)
![CAS 796963-34-3 3-Methylbicyclo[1.1.1]pentan-1-aminehydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/796963-34-3.gif)
![CAS 796966-15-9 (1R,4R)-2,5-Diphenylbicyclo[2.2.2]octa-2,5-diene molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/796966-15-9.gif)
