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CAS 1780797-86-5 5-(methylsulfonyl)-3-Pyridinecarbonitrile molecular structure lightbox
CAS RN: 1780797-86-5

5-(methylsulfonyl)-3-Pyridinecarbonitrile

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4 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250326 100mg Out of stock Inquiry
Batchno.20251210 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
Batchno.20250316 1g Out of stock Inquiry
Batchno.20250320 250mg In stock Shanghai, Wuhan Inquiry
  • Product code: starshine_CAS1780797-86-5
  • Purity/Analytical Methods: >99.0%
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1780797-86-5 / 5-methylsulfonylpyridine-3-carbonitrile

Standard CAS: 1780797-86-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1780797-86-5
Multi CAS
No
Molecular Formula
C7H6N2O2S
Molecular Weight
182.200000
Exact Mass
182.014999
SMILES
CS(=O)(=O)C1=CN=CC(=C1)C#N
InChI
InChI=1S/C7H6N2O2S/c1-12(10,11)7-2-6(3-8)4-9-5-7/h2,4-5H,1H3
InChIKey
RNFWZLQSDAVFGS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
42.06
TPSA
70.82

LogP / Solubility

WLOGP
0.36
MLOGP
0.31
XLogP3
-0.2
Consensus LogP
0.16
Log S (ESOL)
-1.5
Class (ESOL)
Soluble
Log S (Ali)
-1.31
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.26
Class (SILICOS-IT)
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)
-3.58

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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