CAS RN: 129487-99-6
1H-INDOLE-1-CARBOXYLIC ACID,2,3-DIHYDRO-6-NITRO-,1,1-DIMETHYLETHYL ESTER
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.20260411 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS129487-99-6
- Purity/Analytical Methods: >99.0%
129487-99-6 / tert-butyl 6-nitro-2,3-dihydroindole-1-carboxylate
Basic Information
CAS
129487-99-6
Multi CAS
No
Molecular Formula
C13H16N2O4
Molecular Weight
264.280000
Exact Mass
264.111007
SMILES
CC(C)(C)OC(=O)N1CCC2=C1C=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H16N2O4/c1-13(2,3)19-12(16)14-7-6-9-4-5-10(15(17)18)8-11(9)14/h4-5,8H,6-7H2,1-3H3
InChIKey
WZRINQCGMYWFFT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
70.38
TPSA
72.68
LogP / Solubility
WLOGP
2.89
MLOGP
2.55
XLogP3
2.5
Consensus LogP
2.65
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.9
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)
-2.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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