CAS RN: 957204-30-7
1H-INDOLE-1-CARBOXYLIC ACID,2,3-DIHYDRO-6-HYDROXY-,1,1-DIMETHYLETHYL ESTER
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260216 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS957204-30-7
- Purity/Analytical Methods: >99.0%
957204-30-7 / tert-butyl 6-hydroxy-2,3-dihydroindole-1-carboxylate
Basic Information
CAS
957204-30-7
Multi CAS
No
Molecular Formula
C13H17NO3
Molecular Weight
235.280000
Exact Mass
235.120843
InChI
InChI=1S/C13H17NO3/c1-13(2,3)17-12(16)14-7-6-9-4-5-10(15)8-11(9)14/h4-5,8,15H,6-7H2,1-3H3
InChIKey
SXNCTPYZLPTVSQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
65.39
TPSA
49.77
LogP / Solubility
WLOGP
2.69
MLOGP
2.37
XLogP3
2.3
Consensus LogP
2.45
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
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)
-2.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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