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CAS 27098-98-2 2-(Methylsulfonyl)-1H-imidazole molecular structure lightbox
CAS RN: 27098-98-2

2-(Methylsulfonyl)-1H-imidazole

  • Product code: SSC-125848
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g, 1g
  • Available purity: >97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 27098-98-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >97% 0 Out of Stock Beijing Inquiry
1g >97% 0 Out of Stock Hong Kong Inquiry

27098-98-2 / 2-methylsulfonyl-1H-imidazole

Standard CAS: 27098-98-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
27098-98-2
Multi CAS
No
Molecular Formula
C4H6N2O2S
Molecular Weight
146.170000
Exact Mass
146.014999
SMILES
CS(=O)(=O)C1=NC=CN1
InChI
InChI=1S/C4H6N2O2S/c1-9(7,8)4-5-2-3-6-4/h2-3H,1H3,(H,5,6)
InChIKey
YNKRJGZPPAUPLQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
31.7
TPSA
62.82

LogP / Solubility

WLOGP
-0.19
MLOGP
-0.17
XLogP3
-0.4
Consensus LogP
-0.25
Log S (ESOL)
-0.97
Class (ESOL)
Very soluble
Log S (Ali)
-0.62
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.58
Class (SILICOS-IT)
Very 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)
-3.74

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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