![CAS 1428799-32-9 5′-bromo-1′,2′-dihydrospiro[cyclobutane-1,3′-pyrrolo[2,3-b]pyridine]-2′-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1428799-32-9.gif)
CAS RN: 1428799-32-9
5′-bromo-1′,2′-dihydrospiro[cyclobutane-1,3′-pyrrolo[2,3-b]pyridine]-2′-one
- Product code: SSC-054140
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 |
1428799-32-9 / 5-bromospiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclobutane]-2-one
Basic Information
CAS
1428799-32-9
Multi CAS
No
Molecular Formula
C10H9BrN2O
Molecular Weight
253.090000
Exact Mass
251.989830
SMILES
C1CC2(C1)C3=C(NC2=O)N=CC(=C3)Br
InChI
InChI=1S/C10H9BrN2O/c11-6-4-7-8(12-5-6)13-9(14)10(7)2-1-3-10/h4-5H,1-3H2,(H,12,13,14)
InChIKey
RXMJLCSFFQLWJD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
56.1
TPSA
41.99
LogP / Solubility
WLOGP
2.22
MLOGP
1.96
XLogP3
1.6
Consensus LogP
1.93
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.15
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)
-2.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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