![CAS 676246-99-4 4-(3,4-Dimethyl-6-oxopyrano[2,3-c]pyrazol-1(6H)-yl)benzenesulfonic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/676246-99-4.png)
CAS RN: 676246-99-4
4-(3,4-Dimethyl-6-oxopyrano[2,3-c]pyrazol-1(6H)-yl)benzenesulfonic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250507 | 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: LIND889072
676246-99-4 / 4-(3,4-dimethyl-6-oxopyrano[3,2-d]pyrazol-1-yl)benzenesulfonic acid
Basic Information
CAS
676246-99-4
Multi CAS
No
Molecular Formula
C14H12N2O5S
Molecular Weight
320.320000
Exact Mass
320.046693
InChI
InChI=1S/C14H12N2O5S/c1-8-7-12(17)21-14-13(8)9(2)15-16(14)10-3-5-11(6-4-10)22(18,19)20/h3-7H,1-2H3,(H,18,19,20)
InChIKey
GADUUVISAXGZBM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
15
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
1
Molar refractivity
78.89
TPSA
102.4
LogP / Solubility
WLOGP
1.84
MLOGP
1.64
XLogP3
1.3
Consensus LogP
1.59
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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