![CAS 1628864-25-4 Ethyl 4-Bromo-7-Oxo-1-Tosyl-6,7-Dihydro-1H-Pyrrolo[2,3-C]Pyridine-2-Carboxylate(WXC02493) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1628864-25-4.gif)
CAS RN: 1628864-25-4
Ethyl 4-Bromo-7-Oxo-1-Tosyl-6,7-Dihydro-1H-Pyrrolo[2,3-C]Pyridine-2-Carboxylate(WXC02493)
- Product code: SSC-070393
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 | Beijing | Inquiry |
1628864-25-4 / ethyl 4-bromo-1-(4-methylphenyl)sulfonyl-7-oxo-6H-pyrrolo[2,3-c]pyridine-2-carboxylate
Basic Information
CAS
1628864-25-4
Multi CAS
No
Molecular Formula
C17H15BrN2O5S
Molecular Weight
439.300000
Exact Mass
437.988510
SMILES
CCOC(=O)C1=CC2=C(N1S(=O)(=O)C3=CC=C(C=C3)C)C(=O)NC=C2Br
InChI
InChI=1S/C17H15BrN2O5S/c1-3-25-17(22)14-8-12-13(18)9-19-16(21)15(12)20(14)26(23,24)11-6-4-10(2)5-7-11/h4-9H,3H2,1-2H3,(H,19,21)
InChIKey
CSJSYCDLYBRDCX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
15
Fraction Csp3
0.18
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
99.98
TPSA
98.23
LogP / Solubility
WLOGP
2.81
MLOGP
2.51
XLogP3
3
Consensus LogP
2.77
Log S (ESOL)
-4.5
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.33
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)
-3.4
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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![CAS 1628864-79-8 4-bromo-N-ethyl-6,7-dihydro-6-methyl-7-oxo-1H-Pyrrolo[2,3-c]pyridine-2-carboxamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1628864-79-8.gif)
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