CAS RN: 88-76-6
4-Chloro-3-(3-methyl-5-oxo-2-pyrazolin-1-yl)benzenesulfonic acid
- Product code: SSC-198424
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: 100g
- 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 |
|---|---|---|---|---|
| 100g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
88-76-6 / 4-chloro-3-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid
Basic Information
CAS
88-76-6
Multi CAS
Yes
Molecular Formula
C10H9CLN2O4S
Molecular Weight
288.710000
Exact Mass
287.997156
InChI
InChI=1S/C10H9ClN2O4S/c1-6-4-10(14)13(12-6)9-5-7(18(15,16)17)2-3-8(9)11/h2-3,5H,4H2,1H3,(H,15,16,17)
InChIKey
UWLNKHDLVZEYKQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
66.48
TPSA
87.04
LogP / Solubility
WLOGP
1.7
MLOGP
1.51
XLogP3
0.6
Consensus LogP
1.27
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.19
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.27
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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GUAIENE
- CAS RN: 88-84-6
- Product Code: starshine_CAS88-84-6
- Purity/Analytical method: >99.0%
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