![CAS 1989659-75-7 1-Benzyloctahydropyrrolo[3,4-b]pyrrole hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1989659-75-7.gif)
CAS RN: 1989659-75-7
1-Benzyloctahydropyrrolo[3,4-b]pyrrole hydrochloride
- Product code: SSC-093702
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.25g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
1989659-75-7 / 1-benzyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;hydrochloride
Basic Information
CAS
1989659-75-7
Multi CAS
No
Molecular Formula
C13H19ClN2
Molecular Weight
238.750000
Exact Mass
238.123676
SMILES
C1CN(C2C1CNC2)CC3=CC=CC=C3.Cl
InChI
InChI=1S/C13H18N2.ClH/c1-2-4-11(5-3-1)10-15-7-6-12-8-14-9-13(12)15;/h1-5,12-14H,6-10H2;1H
InChIKey
NALGJLJNZAKJTK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
68.86
TPSA
15.27
LogP / Solubility
WLOGP
1.9
MLOGP
1.68
XLogP3
1.9
Consensus LogP
1.83
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately 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)
-2.83
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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