![CAS 960254-94-8 (S)-5-Benzyl-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-ium tetrafluoroborate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/960254-94-8.gif)
CAS RN: 960254-94-8
(S)-5-Benzyl-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-ium tetrafluoroborate
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-211836
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: ＞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 |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
960254-94-8 / 5-benzyl-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate
Basic Information
CAS
960254-94-8
Multi CAS
Yes
Molecular Formula
BC18F4H18N3
Molecular Weight
363.200000
Exact Mass
363.152990
InChI
InChI=1S/C18H18N3.BF4/c1-3-7-15(8-4-1)13-17-11-12-18-19-21(14-20(17)18)16-9-5-2-6-10-16;2-1(3,4)5/h1-10,14,17H,11-13H2;/q+1;-1/t17-;/m0./s1
InChIKey
BYNZPPBHTLSTBG-LMOVPXPDSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
17
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
91.45
TPSA
21.7
LogP / Solubility
WLOGP
4.19
MLOGP
3.71
XLogP3
4.19
Consensus LogP
4.03
Log S (ESOL)
-5.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.86
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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