![CAS 937597-22-3 3-fluoro-4-hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylaniline molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/937597-22-3.gif)
CAS RN: 937597-22-3
3-fluoro-4-hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylaniline
- Product code: SSC-208215
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: 1g
- Available purity: ≥95%
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
937597-22-3 / 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-fluoroaniline
Basic Information
CAS
937597-22-3
Multi CAS
No
Molecular Formula
C13FH18N3
Molecular Weight
235.300000
Exact Mass
235.148476
InChI
InChI=1S/C13H18FN3/c14-12-8-10(15)3-4-13(12)17-7-6-16-5-1-2-11(16)9-17/h3-4,8,11H,1-2,5-7,9,15H2
InChIKey
BYFUTAMCAMZSLX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
67.62
TPSA
32.5
LogP / Solubility
WLOGP
1.69
MLOGP
1.49
XLogP3
1.8
Consensus LogP
1.66
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
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)
-2.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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