![CAS 685106-60-9 4-Oxo-5-(Thiophen-2-Ylmethyl)-4,5,6,7-Tetrahydropyrazolo[1,5-A]Pyrazine-3-Carboxylic Acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/685106-60-9.gif)
CAS RN: 685106-60-9
4-Oxo-5-(Thiophen-2-Ylmethyl)-4,5,6,7-Tetrahydropyrazolo[1,5-A]Pyrazine-3-Carboxylic 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.20250106 | 100mg / 250mg / 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS685106-60-9
- Purity/Analytical Methods: >99.0%
685106-60-9 / 4-oxo-5-(thiophen-2-ylmethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid
Basic Information
CAS
685106-60-9
Multi CAS
No
Molecular Formula
C12H11N3O3S
Molecular Weight
277.300000
Exact Mass
277.052112
InChI
InChI=1S/C12H11N3O3S/c16-11-10-9(12(17)18)6-13-15(10)4-3-14(11)7-8-2-1-5-19-8/h1-2,5-6H,3-4,7H2,(H,17,18)
InChIKey
BWJGJLSWBBBNFM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
68.25
TPSA
75.43
LogP / Solubility
WLOGP
1.3
MLOGP
1.15
XLogP3
0.5
Consensus LogP
0.98
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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