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CAS 57159-81-6 1H-Benzimidazole,2-(methylsulfonyl)-(9CI) molecular structure lightbox
CAS RN: 57159-81-6

1H-Benzimidazole,2-(methylsulfonyl)-(9CI)

  • Product code: SSC-165267
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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: 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 57159-81-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

57159-81-6 / 2-methylsulfonyl-1H-benzimidazole

Standard CAS: 57159-81-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
57159-81-6
Multi CAS
No
Molecular Formula
C8H8N2O2S
Molecular Weight
196.230000
Exact Mass
196.030649
InChI
InChI=1S/C8H8N2O2S/c1-13(11,12)8-9-6-4-2-3-5-7(6)10-8/h2-5H,1H3,(H,9,10)
InChIKey
LEEMFGGMWJGRQO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.2
TPSA
62.82

LogP / Solubility

WLOGP
0.97
MLOGP
0.85
XLogP3
0.8
Consensus LogP
0.87
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.87
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.86
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)
-3.23

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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