![CAS 1245649-52-8 4-CHLORO-5-NITRO-1-(PHENYLSULFONYL)-1H-PYRROLO[2,3-B]PYRIDINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1245649-52-8.gif)
CAS RN: 1245649-52-8
4-CHLORO-5-NITRO-1-(PHENYLSULFONYL)-1H-PYRROLO[2,3-B]PYRIDINE
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock1 grade group
- Product code: SSC-028489
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 5g, 10g, 100g, 25g, 0.25g, 0.1g, 500g
- Available purity: >95%
- Inventory rows with stock: 7
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | >95% | 5 In Stock | Beijing | Inquiry |
| 5g | >95% | 5 In Stock | Hong Kong | Inquiry |
| 10g | >95% | 5 In Stock | Beijing | Inquiry |
| 100g | >95% | 5 In Stock | Shanghai | Inquiry |
| 25g | >95% | 4 In Stock | Shenzhen | Inquiry |
| 0.25g | >95% | 3 In Stock | Beijing | Inquiry |
| 0.1g | >95% | 2 In Stock | Shenzhen | Inquiry |
| 500g | >95% | 0 Out of Stock | Beijing | Inquiry |
1245649-52-8 / 1-(benzenesulfonyl)-4-chloro-5-nitropyrrolo[2,3-b]pyridine
Basic Information
CAS
1245649-52-8
Multi CAS
No
Molecular Formula
C13H8ClN3O4S
Molecular Weight
337.740000
Exact Mass
336.992405
SMILES
C1=CC=C(C=C1)S(=O)(=O)N2C=CC3=C(C(=CN=C32)[N+](=O)[O-])Cl
InChI
InChI=1S/C13H8ClN3O4S/c14-12-10-6-7-16(13(10)15-8-11(12)17(18)19)22(20,21)9-4-2-1-3-5-9/h1-8H
InChIKey
VDNRYINHXTYMIT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
15
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
80.42
TPSA
95.1
LogP / Solubility
WLOGP
2.83
MLOGP
2.51
XLogP3
2.9
Consensus LogP
2.75
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.57
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
No
Log Kp (skin permeation)
-2.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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