CAS RN: 1624261-08-0
tert-butyl 5-bromo-6-nitroisoindoline-2-carboxylate
- Product code: SSC-069951
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1624261-08-0 / tert-butyl 5-bromo-6-nitro-1,3-dihydroisoindole-2-carboxylate
Basic Information
CAS
1624261-08-0
Multi CAS
No
Molecular Formula
C13H15BrN2O4
Molecular Weight
343.170000
Exact Mass
342.021520
SMILES
CC(C)(C)OC(=O)N1CC2=CC(=C(C=C2C1)Br)[N+](=O)[O-]
InChI
InChI=1S/C13H15BrN2O4/c1-13(2,3)20-12(17)15-6-8-4-10(14)11(16(18)19)5-9(8)7-15/h4-5H,6-7H2,1-3H3
InChIKey
XWPGGVJFQIZPPI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
76.28
TPSA
72.68
LogP / Solubility
WLOGP
3.61
MLOGP
3.19
XLogP3
2.7
Consensus LogP
3.17
Log S (ESOL)
-4.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.98
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.01
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.25
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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