![CAS 1251017-31-8 trans-1,3,3a,4,5,9b-Hexahydro-pyrrolo[3,4-c]quinoline-2-carboxylic acid tert-butyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1251017-31-8.gif)
CAS RN: 1251017-31-8
trans-1,3,3a,4,5,9b-Hexahydro-pyrrolo[3,4-c]quinoline-2-carboxylic acid tert-butyl 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.20260626 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1251017-31-8
- Purity/Analytical Methods: >99.0%
1251017-31-8 / tert-butyl (3aR,9bR)-1,3,3a,4,5,9b-hexahydropyrrolo[3,4-c]quinoline-2-carboxylate
Basic Information
CAS
1251017-31-8
Multi CAS
No
Molecular Formula
C16H22N2O2
Molecular Weight
274.360000
Exact Mass
274.168128
SMILES
CC(C)(C)OC(=O)N1C[C@H]2CNC3=CC=CC=C3[C@@H]2C1
InChI
InChI=1S/C16H22N2O2/c1-16(2,3)20-15(19)18-9-11-8-17-14-7-5-4-6-12(14)13(11)10-18/h4-7,11,13,17H,8-10H2,1-3H3/t11-,13-/m1/s1
InChIKey
UKODSGDGRCDPPY-DGCLKSJQSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
78.97
TPSA
41.57
LogP / Solubility
WLOGP
3.06
MLOGP
2.7
XLogP3
2.6
Consensus LogP
2.79
Log S (ESOL)
-3.69
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.99
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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