![CAS 1212421-96-9 (2S)-2-(1,3-Dioxo-1,3-dihydro-2H-pyrrolo[3,4-c]-pyridin-2-yl)-3-methylbutanoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB92554551.gif)
CAS RN: 1212421-96-9
(2S)-2-(1,3-Dioxo-1,3-dihydro-2H-pyrrolo[3,4-c]-pyridin-2-yl)-3-methylbutanoic 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.20260313 | 5mg / 10mg / 50mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1212421-96-9
- Purity/Analytical Methods: >99.0%
1212421-96-9 / (2S)-2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3-methylbutanoic acid
(S)-TXNIP-IN-1 | (2S)-2-(1,3-dioxo-1,3-dihydro-2H-pyrrolo[3,4-c]pyridin-2-yl)-3-methylbutanoic acid | MFCD11108870
Basic Information
CAS
1212421-96-9
Multi CAS
Yes
Molecular Formula
C12H12N2O4
Molecular Weight
248.230000
Exact Mass
248.079707
SMILES
CC(C)[C@@H](C(=O)O)N1C(=O)C2=C(C1=O)C=NC=C2
InChI
InChI=1S/C12H12N2O4/c1-6(2)9(12(17)18)14-10(15)7-3-4-13-5-8(7)11(14)16/h3-6,9H,1-2H3,(H,17,18)/t9-/m0/s1
InChIKey
KTDYLXVLROCGRL-VIFPVBQESA-N
Synonyms
(S)-TXNIP-IN-1
(2S)-2-(1,3-dioxo-1,3-dihydro-2H-pyrrolo[3,4-c]pyridin-2-yl)-3-methylbutanoic acid
MFCD11108870
(2S)-2-(1,3-Dioxo-1,3-dihydro-2H-pyrrolo[3,4-c]-pyridin-2-yl)-3-methylbutanoic acid
(2S)-2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3-methylbutanoic acid
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
61
TPSA
87.57
LogP / Solubility
WLOGP
0.79
MLOGP
0.7
XLogP3
0.8
Consensus LogP
0.76
Log S (ESOL)
-1.92
Class (ESOL)
Soluble
Log S (Ali)
-2.16
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.29
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)
-3.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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