![CAS 96238-70-9 TERT-BUTYL 3-[(2S)-2-AMINO-3-METHOXY-3-OXOPROPYL]INDOLE-1-CARBOXYLATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/96238-70-9.gif)
CAS RN: 96238-70-9
TERT-BUTYL 3-[(2S)-2-AMINO-3-METHOXY-3-OXOPROPYL]INDOLE-1-CARBOXYLATE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260105 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS96238-70-9
- Purity/Analytical Methods: >99.0%
96238-70-9 / tert-butyl 3-(2-amino-3-methoxy-3-oxopropyl)indole-1-carboxylate
Basic Information
CAS
96238-70-9
Multi CAS
Yes
Molecular Formula
C17H22N2O4
Molecular Weight
318.400000
Exact Mass
318.157957
InChI
InChI=1S/C17H22N2O4/c1-17(2,3)23-16(21)19-10-11(9-13(18)15(20)22-4)12-7-5-6-8-14(12)19/h5-8,10,13H,9,18H2,1-4H3/t13-/m0/s1
InChIKey
HQFNEPWHAWEXLA-ZDUSSCGKSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
9
Fraction Csp3
0.41
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
87.27
TPSA
83.55
LogP / Solubility
WLOGP
2.47
MLOGP
2.19
XLogP3
2.5
Consensus LogP
2.39
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.95
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.14
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)
-2.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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