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CAS 179400-16-9 5-METHYL-PYRIDINE-2-SULFONYL CHLORIDE molecular structure lightbox
CAS RN: 179400-16-9

5-METHYL-PYRIDINE-2-SULFONYL CHLORIDE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260627 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS179400-16-9
  • Purity/Analytical Methods: >99.0%
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179400-16-9 / 5-methylpyridine-2-sulfonyl chloride

Standard CAS: 179400-16-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
179400-16-9
Multi CAS
No
Molecular Formula
C6H6ClNO2S
Molecular Weight
191.640000
Exact Mass
190.980777
SMILES
CC1=CN=C(C=C1)S(=O)(=O)Cl
InChI
InChI=1S/C6H6ClNO2S/c1-5-2-3-6(8-4-5)11(7,9)10/h2-4H,1H3
InChIKey
LYAMBGLESYHDKU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
42.01
TPSA
47.03

LogP / Solubility

WLOGP
1.32
MLOGP
1.16
XLogP3
1.6
Consensus LogP
1.36
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.08
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.12
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)
-2.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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