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CAS 1211539-18-2 2-(Methylsulfonyl)isonicotinaldehyde molecular structure lightbox
CAS RN: 1211539-18-2

2-(Methylsulfonyl)isonicotinaldehyde

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250927 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1211539-18-2
  • Purity/Analytical Methods: >99.0%
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1211539-18-2 / 2-methylsulfonylpyridine-4-carbaldehyde

2-(Methylsulfonyl)isonicotinaldehyde | 2-methanesulfonylpyridine-4-carbaldehyde | MFCD18254476

Standard CAS: 1211539-18-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1211539-18-2
Multi CAS
No
Molecular Formula
C7H7NO3S
Molecular Weight
185.200000
Exact Mass
185.014664
SMILES
CS(=O)(=O)C1=NC=CC(=C1)C=O
InChI
InChI=1S/C7H7NO3S/c1-12(10,11)7-4-6(5-9)2-3-8-7/h2-5H,1H3
InChIKey
SGFXZZRFKZMUJX-UHFFFAOYSA-N
Synonyms
2-(Methylsulfonyl)isonicotinaldehyde 2-methanesulfonylpyridine-4-carbaldehyde MFCD18254476 2-methylsulfonylpyridine-4-carbaldehyde SCHEMBL6207337

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
42.73
TPSA
64.1

LogP / Solubility

WLOGP
0.3
MLOGP
0.26
XLogP3
-0.1
Consensus LogP
0.15
Log S (ESOL)
-1.41
Class (ESOL)
Soluble
Log S (Ali)
-1.29
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.35
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)
-3.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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