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 |
1305325-23-8 / 1-(benzenesulfonyl)-6-bromopyrrolo[3,2-b]pyridine
Basic Information
CAS
1305325-23-8
Multi CAS
No
Molecular Formula
C13H9BrN2O2S
Molecular Weight
337.190000
Exact Mass
335.956810
SMILES
C1=CC=C(C=C1)S(=O)(=O)N2C=CC3=C2C=C(C=N3)Br
InChI
InChI=1S/C13H9BrN2O2S/c14-10-8-13-12(15-9-10)6-7-16(13)19(17,18)11-4-2-1-3-5-11/h1-9H
InChIKey
ZFAXLERNOAWMMA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
15
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
76.46
TPSA
51.96
LogP / Solubility
WLOGP
3.04
MLOGP
2.69
XLogP3
2.9
Consensus LogP
2.88
Log S (ESOL)
-4.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.61
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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