CAS RN: 594839-14-2
5-Chlorosulfonyl-nicotinic acid methyl ester
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.20250801 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS594839-14-2
- Purity/Analytical Methods: >99.0%
594839-14-2 / methyl 5-chlorosulfonylpyridine-3-carboxylate
Basic Information
CAS
594839-14-2
Multi CAS
No
Molecular Formula
C7H6CLNO4S
Molecular Weight
235.650000
Exact Mass
234.970607
InChI
InChI=1S/C7H6ClNO4S/c1-13-7(10)5-2-6(4-9-3-5)14(8,11)12/h2-4H,1H3
InChIKey
MRZZIJUGMGGPLK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
48.62
TPSA
73.33
LogP / Solubility
WLOGP
0.8
MLOGP
0.7
XLogP3
0.7
Consensus LogP
0.73
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-2.07
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.09
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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