![CAS 1211594-55-6 Pyrrolo[3,4-c]pyrazole-5(1H)-carboxylic acid, 3a,4,6,6a-tetrahydro-6a-hydroxy-, 1,1-dimethylethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1211594-55-6.gif)
CAS RN: 1211594-55-6
Pyrrolo[3,4-c]pyrazole-5(1H)-carboxylic acid, 3a,4,6,6a-tetrahydro-6a-hydroxy-, 1,1-dimethylethyl ester
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.20260505 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1211594-55-6
- Purity/Analytical Methods: >99.0%
1211594-55-6 / tert-butyl 6a-hydroxy-1,3a,4,6-tetrahydropyrrolo[3,4-c]pyrazole-5-carboxylate
tert-butyl 6a-hydroxy-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrazole-5(1H)-carboxylate | Pyrrolo[3,4-c]pyrazole-5(1H)-carboxylic acid, 3a,4,6,6a-tetrahydro-6a-hydroxy-, 1,1-dimethylethyl ester | MFCD11616028
Basic Information
CAS
1211594-55-6
Multi CAS
No
Molecular Formula
C10H17N3O3
Molecular Weight
227.260000
Exact Mass
227.126991
SMILES
CC(C)(C)OC(=O)N1CC2C=NNC2(C1)O
InChI
InChI=1S/C10H17N3O3/c1-9(2,3)16-8(14)13-5-7-4-11-12-10(7,15)6-13/h4,7,12,15H,5-6H2,1-3H3
InChIKey
RHQNBUOAURLQOG-UHFFFAOYSA-N
Synonyms
tert-butyl 6a-hydroxy-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrazole-5(1H)-carboxylate
Pyrrolo[3,4-c]pyrazole-5(1H)-carboxylic acid, 3a,4,6,6a-tetrahydro-6a-hydroxy-, 1,1-dimethylethyl ester
MFCD11616028
tert-butyl 6a-hydroxy-1,3a,4,6-tetrahydropyrrolo[3,4-c]pyrazole-5-carboxylate
6a-Hydroxy-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrazole-5-carboxylic acid tert-butyl ester
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.8
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
57.87
TPSA
74.16
LogP / Solubility
WLOGP
0.13
MLOGP
0.12
XLogP3
-0.2
Consensus LogP
0.02
Log S (ESOL)
-1.33
Class (ESOL)
Soluble
Log S (Ali)
-1.52
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.25
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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