CAS RN: 1246471-29-3
N-Boc-3-bromo-6-nitroindole
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.20260120 | 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: SSC-028667
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: 1g, 0.1g, 0.25g, 5g
- Available purity: >97%
- Inventory rows with stock: 1
- 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.
1246471-29-3 / tert-butyl 3-bromo-6-nitroindole-1-carboxylate
Basic Information
CAS
1246471-29-3
Multi CAS
No
Molecular Formula
C13H13BrN2O4
Molecular Weight
341.160000
Exact Mass
340.005870
SMILES
CC(C)(C)OC(=O)N1C=C(C2=C1C=C(C=C2)[N+](=O)[O-])Br
InChI
InChI=1S/C13H13BrN2O4/c1-13(2,3)20-12(17)15-7-10(14)9-5-4-8(16(18)19)6-11(9)15/h4-7H,1-3H3
InChIKey
GPNILAWQQQYXJF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
9
Fraction Csp3
0.31
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
77.92
TPSA
74.37
LogP / Solubility
WLOGP
4.1
MLOGP
3.62
XLogP3
3.8
Consensus LogP
3.84
Log S (ESOL)
-4.8
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.4
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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