![CAS 128740-12-5 5-BENZYL-OCTAHYDRO-PYRROLO[3,4-B]PYRROLE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/128740-12-5.gif)
CAS RN: 128740-12-5
5-BENZYL-OCTAHYDRO-PYRROLO[3,4-B]PYRROLE
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.20260314 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS128740-12-5
- Purity/Analytical Methods: >99.0%
128740-12-5 / 5-benzyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
Basic Information
CAS
128740-12-5
Multi CAS
No
Molecular Formula
C13H18N2
Molecular Weight
202.300000
Exact Mass
202.146999
SMILES
C1CNC2C1CN(C2)CC3=CC=CC=C3
InChI
InChI=1S/C13H18N2/c1-2-4-11(5-3-1)8-15-9-12-6-7-14-13(12)10-15/h1-5,12-14H,6-10H2
InChIKey
HSZHVFDKBROTBA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
61.62
TPSA
15.27
LogP / Solubility
WLOGP
1.48
MLOGP
1.3
XLogP3
1.6
Consensus LogP
1.46
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.29
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.44
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)
-2.9
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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