![CAS 1273568-65-2 (3aR,7aR)-tert-Butyl hexahydro-1H-pyrrolo[3,4-c]pyridine-5(6H)-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1273568-65-2.gif)
CAS RN: 1273568-65-2
(3aR,7aR)-tert-Butyl hexahydro-1H-pyrrolo[3,4-c]pyridine-5(6H)-carboxylate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260319 | 50mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1273568-65-2
- Purity/Analytical Methods: >99.0%
1273568-65-2 / tert-butyl (3aR,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxylate
Basic Information
CAS
1273568-65-2
Multi CAS
No
Molecular Formula
C12H22N2O2
Molecular Weight
226.320000
Exact Mass
226.168128
SMILES
CC(C)(C)OC(=O)N1CC[C@H]2CNC[C@@H]2C1
InChI
InChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-5-4-9-6-13-7-10(9)8-14/h9-10,13H,4-8H2,1-3H3/t9-,10+/m0/s1
InChIKey
LRTPRHCNWAEZBN-VHSXEESVSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.92
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.27
TPSA
41.57
LogP / Solubility
WLOGP
1.46
MLOGP
1.29
XLogP3
1.1
Consensus LogP
1.28
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.47
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.35
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.06
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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