![CAS 1445993-96-3 ethyl 4-bromo-6-methyl-7-oxo-1-tosyl-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1445993-96-3.gif)
CAS RN: 1445993-96-3
ethyl 4-bromo-6-methyl-7-oxo-1-tosyl-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-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.20260701 | 100mg / 250mg | Out of stock | 15 business days | Inquiry |
- Product code: SSC-055809
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 |
1445993-96-3 / ethyl 4-bromo-6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridine-2-carboxylate
Basic Information
CAS
1445993-96-3
Multi CAS
No
Molecular Formula
C18H17BrN2O5S
Molecular Weight
453.300000
Exact Mass
452.004160
SMILES
CCOC(=O)C1=CC2=C(N1S(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C=C2Br)C
InChI
InChI=1S/C18H17BrN2O5S/c1-4-26-18(23)15-9-13-14(19)10-20(3)17(22)16(13)21(15)27(24,25)12-7-5-11(2)6-8-12/h5-10H,4H2,1-3H3
InChIKey
SLMBYXJHPNBAFG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
15
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
7
Molar refractivity
104.6
TPSA
87.37
LogP / Solubility
WLOGP
2.82
MLOGP
2.52
XLogP3
3.1
Consensus LogP
2.81
Log S (ESOL)
-4.58
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.43
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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