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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1313032-93-7 / 3-(6-methoxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Basic Information
CAS
1313032-93-7
Multi CAS
No
Molecular Formula
C17H22N2O5
Molecular Weight
334.400000
Exact Mass
334.152872
SMILES
CC(C)(C)OC(=O)NC(CC1=CNC2=C1C=CC(=C2)OC)C(=O)O
InChI
InChI=1S/C17H22N2O5/c1-17(2,3)24-16(22)19-14(15(20)21)7-10-9-18-13-8-11(23-4)5-6-12(10)13/h5-6,8-9,14,18H,7H2,1-4H3,(H,19,22)(H,20,21)
InChIKey
FBCGBUAYOMYWFZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
9
Fraction Csp3
0.41
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
3
Molar refractivity
89.35
TPSA
100.65
LogP / Solubility
WLOGP
2.7
MLOGP
2.39
XLogP3
1.9
Consensus LogP
2.33
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.67
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
Customers Also Viewed
-
![CAS 1313034-25-1 3-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-9-aza-bicyclo[3.3.1]non-2-ene-9-carboxylic acid tert-butyl ester molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
3-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-9-aza-bicyclo[3.3.1]non-2-ene-9-carboxylic acid tert-butyl ester
- CAS RN: 1313034-25-1
- Product Code: SSC-038100
-
3-oxo-8-tbutylcarbonyldicyclo-2-decane-7-boronic ester
- CAS RN: 1313034-29-5
- Product Code: SSC-038101
-
2-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazole
- CAS RN: 1313049-30-7
- Product Code: SSC-038105
-
Rebaudioside J
- CAS RN: 1313049-59-0
- Product Code: starshine_CAS1313049-59-0
- Purity/Analytical method: >99.0%
-
(9H-Fluoren-9-yl)MethOxy]Carbonyl D-Lys(iPr, Boc)-OH
- CAS RN: 1313054-37-3
- Product Code: SSC-038108
-
Boc-D-beta-hoMoglutaMine
- CAS RN: 1313054-48-6
- Product Code: starshine_CAS1313054-48-6
- Purity/Analytical method: >99.0%
![CAS 1313034-25-1 3-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-9-aza-bicyclo[3.3.1]non-2-ene-9-carboxylic acid tert-butyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1313034-25-1.gif)
![CAS 1313049-30-7 2-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1313049-30-7.gif)
![CAS 1313054-37-3 (9H-Fluoren-9-yl)MethOxy]Carbonyl D-Lys(iPr, Boc)-OH molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1313054-37-3.gif)
