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CAS 179863-07-1 1-MethyliMidazoliuM sulfobutyrolactone molecular structure lightbox
CAS RN: 179863-07-1

1-MethyliMidazoliuM sulfobutyrolactone

  • Product code: SSC-080153
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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: 25g
  • 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 179863-07-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Shenzhen Inquiry

179863-07-1 / 4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonate

Standard CAS: 179863-07-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
179863-07-1
Multi CAS
No
Molecular Formula
C8H14N2O3S
Molecular Weight
218.280000
Exact Mass
218.072513
SMILES
C[N+]1=CN(C=C1)CCCCS(=O)(=O)[O-]
InChI
InChI=1S/C8H14N2O3S/c1-9-5-6-10(8-9)4-2-3-7-14(11,12)13/h5-6,8H,2-4,7H2,1H3
InChIKey
MWTPWZNBIZUXBT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.62
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
49.41
TPSA
66.01

LogP / Solubility

WLOGP
-0.36
MLOGP
-0.32
XLogP3
-0.4
Consensus LogP
-0.36
Log S (ESOL)
-0.9
Class (ESOL)
Very soluble
Log S (Ali)
-1.09
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.38
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)
-4.31

Drug-likeness / Medicinal Chemistry

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

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