CAS RN: 208772-41-2
1H-INDOLE-1,6-DICARBOXYLIC ACID,2,3-DIHYDRO-,1-(1,1-DIMETHYLETHYL)ESTER
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock1 grade group
- Product code: SSC-098100
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 | Beijing | Inquiry |
208772-41-2 / 1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-6-carboxylic acid
Basic Information
CAS
208772-41-2
Multi CAS
No
Molecular Formula
C14H17NO4
Molecular Weight
263.290000
Exact Mass
263.115758
SMILES
CC(C)(C)OC(=O)N1CCC2=C1C=C(C=C2)C(=O)O
InChI
InChI=1S/C14H17NO4/c1-14(2,3)19-13(18)15-7-6-9-4-5-10(12(16)17)8-11(9)15/h4-5,8H,6-7H2,1-3H3,(H,16,17)
InChIKey
QAODAHHBCGSYTN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
70.69
TPSA
66.84
LogP / Solubility
WLOGP
2.68
MLOGP
2.37
XLogP3
2.2
Consensus LogP
2.42
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.66
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.72
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
Customers Also Viewed
-
1-t-butyloxycarbonylindole-6-carboxylic acid
- CAS RN: 208772-42-3
- Product Code: SSC-098101
-
-
2-Methyl-1H-pyrazolo[1,5-b][1,2,4]triazole-7-carboxylic acid
- CAS RN: 208772-67-2
- Product Code: SSC-098103
-
3-OXO-3,4-DIHYDRO-2H-BENZO[B][1,4]OXAZINE-8-CARBOXYLIC ACID
- CAS RN: 208772-72-9
- Product Code: SSC-098104
-
Ethanone, 1-(2-fluoro-3-methoxyphenyl)- (9CI)
- CAS RN: 208777-19-9
- Product Code: starshine_CAS208777-19-9
- Purity/Analytical method: >99.0%
-
![CAS 208772-67-2 2-Methyl-1H-pyrazolo[1,5-b][1,2,4]triazole-7-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB92574522.gif)
![CAS 208772-72-9 3-OXO-3,4-DIHYDRO-2H-BENZO[B][1,4]OXAZINE-8-CARBOXYLIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/208772-72-9.gif)
