CAS RN: 127956-28-9
TERT-BUTYL 6-FORMYL-1H-INDOLE-1-CARBOXYLATE
- Product code: SSC-035303
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: 0.1g, 0.25g, 1g, 5g, 10g
- Available purity: >95%
- Inventory rows with stock: 5
- 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 |
|---|---|---|---|---|
| 0.1g | >95% | 3 In Stock | Beijing | Inquiry |
| 0.25g | >95% | 3 In Stock | Shanghai | Inquiry |
| 1g | >95% | 3 In Stock | Shenzhen | Inquiry |
| 5g | >95% | 3 In Stock | Shanghai | Inquiry |
| 10g | >95% | 2 In Stock | Hong Kong | Inquiry |
127956-28-9 / tert-butyl 6-formylindole-1-carboxylate
Basic Information
CAS
127956-28-9
Multi CAS
No
Molecular Formula
C14H15NO3
Molecular Weight
245.270000
Exact Mass
245.105193
SMILES
CC(C)(C)OC(=O)N1C=CC2=C1C=C(C=C2)C=O
InChI
InChI=1S/C14H15NO3/c1-14(2,3)18-13(17)15-7-6-11-5-4-10(9-16)8-12(11)15/h4-9H,1-3H3
InChIKey
ZJOBUJIAVBTRMD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
68.96
TPSA
48.3
LogP / Solubility
WLOGP
3.24
MLOGP
2.85
XLogP3
2.7
Consensus LogP
2.93
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.91
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.06
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
“4-Isopropyl-2-methyl-pyrimidine-5-carboxylic acid”
- CAS RN: 127958-08-1
- Product Code: SSC-035305
-
-
-
-
-
