![CAS 1059172-92-7 tert-butyl 5H-pyrrolo[3,4-b]pyridine-6(7H)-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1059172-92-7.gif)
CAS RN: 1059172-92-7
tert-butyl 5H-pyrrolo[3,4-b]pyridine-6(7H)-carboxylate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250326 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1059172-92-7
- Purity/Analytical Methods: >99.0%
1059172-92-7 / tert-butyl 5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
tert-butyl 5H-pyrrolo[3,4-b]pyridine-6(7H)-carboxylate | tert-butyl 5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate | tert-butyl 5,7-dihydro-6H-pyrrolo[3,4-b]pyridine-6-carboxylate
Basic Information
CAS
1059172-92-7
Multi CAS
No
Molecular Formula
C12H16N2O2
Molecular Weight
220.270000
Exact Mass
220.121178
SMILES
CC(C)(C)OC(=O)N1CC2=C(C1)N=CC=C2
InChI
InChI=1S/C12H16N2O2/c1-12(2,3)16-11(15)14-7-9-5-4-6-13-10(9)8-14/h4-6H,7-8H2,1-3H3
InChIKey
NDEUOLKBLJFQCB-UHFFFAOYSA-N
Synonyms
tert-butyl 5H-pyrrolo[3,4-b]pyridine-6(7H)-carboxylate
tert-butyl 5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
tert-butyl 5,7-dihydro-6H-pyrrolo[3,4-b]pyridine-6-carboxylate
tert-butyl 5H,6H,7H-pyrrolo[3,4-b]pyridine-6-carboxylate
TERT-BUTYL 5H,7H-PYRROLO[3,4-B]PYRIDINE-6-CARBOXYLATE
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
59.72
TPSA
42.43
LogP / Solubility
WLOGP
2.33
MLOGP
2.05
XLogP3
1.1
Consensus LogP
1.83
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.03
Class (SILICOS-IT)
Poorly 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)
-2.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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