CAS RN: 53439-87-5
2-OXO-2,3-DIHYDRO-1H-BENZOIMIDAZOLE-5-SULFONYL CHLORIDE
- Product code: SSC-160769
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: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
53439-87-5 / 2-oxo-1,3-dihydrobenzimidazole-5-sulfonyl chloride
Basic Information
CAS
53439-87-5
Multi CAS
Yes
Molecular Formula
C7H5CLN2O3S
Molecular Weight
232.640000
Exact Mass
231.970941
InChI
InChI=1S/C7H5ClN2O3S/c8-14(12,13)4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,(H2,9,10,11)
InChIKey
OFWLWHNQAUHHGZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
51.96
TPSA
82.79
LogP / Solubility
WLOGP
0.78
MLOGP
0.69
XLogP3
0.6
Consensus LogP
0.69
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.03
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.94
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
No
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
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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