CAS RN: 78633-41-7
5-Benzoxazolesulfonylchloride,2,3-dihydro-2-oxo-(9CI)
- Product code: SSC-187991
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 | Shanghai | Inquiry |
78633-41-7 / 2-oxo-3H-1,3-benzoxazole-5-sulfonyl chloride
Basic Information
CAS
78633-41-7
Multi CAS
No
Molecular Formula
C7H4CLNO4S
Molecular Weight
233.630000
Exact Mass
232.954957
InChI
InChI=1S/C7H4ClNO4S/c8-14(11,12)4-1-2-6-5(3-4)9-7(10)13-6/h1-3H,(H,9,10)
InChIKey
SPGGKDKJSMZXMT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
49.87
TPSA
80.14
LogP / Solubility
WLOGP
1.05
MLOGP
0.93
XLogP3
1.2
Consensus LogP
1.06
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.23
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.17
Class (SILICOS-IT)
Moderately 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)
-3.4
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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