![CAS 2162117-48-6 (3AR,6aR)-rel-1H-Furo[3,4-c]pyrrole-3a(6aH)-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2162117-48-6.png)
CAS RN: 2162117-48-6
(3AR,6aR)-rel-1H-Furo[3,4-c]pyrrole-3a(6aH)-carboxylic 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.20251115 | 50mg / 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2162117-48-6
- Purity/Analytical Methods: >99.0%
2162117-48-6 / tert-butyl (3aR,6aR)-5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
Basic Information
CAS
2162117-48-6
Multi CAS
No
Molecular Formula
C18H25NO3
Molecular Weight
303.400000
Exact Mass
303.183444
SMILES
CC(C)(C)OC(=O)[C@@]12CN(C[C@@H]1COC2)CC3=CC=CC=C3
InChI
InChI=1S/C18H25NO3/c1-17(2,3)22-16(20)18-12-19(10-15(18)11-21-13-18)9-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3/t15-,18-/m1/s1
InChIKey
WQWIZVCYTAYURL-CRAIPNDOSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
84.31
TPSA
38.77
LogP / Solubility
WLOGP
2.48
MLOGP
2.19
XLogP3
2.1
Consensus LogP
2.26
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.84
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.05
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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