![CAS 1072808-07-1 (5R)-6,7-dihydro-2-(2,3,4,5,6-pentafluorophenyl)-5-(phenylmethyl)-5H-Pyrrolo[2,1-c]-1,2,4-triazolium tetrafluoroborate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1072808-07-1.gif)
CAS RN: 1072808-07-1
(5R)-6,7-dihydro-2-(2,3,4,5,6-pentafluorophenyl)-5-(phenylmethyl)-5H-Pyrrolo[2,1-c]-1,2,4-triazolium tetrafluoroborate
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: SSC-008737
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 | Shenzhen | Inquiry |
1072808-07-1 / (5R)-5-benzyl-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate
C18H13BF9N3 | MFCD32671210 | (R)-5-Benzyl-2-(perfluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-ium tetrafluoroborate
Basic Information
CAS
1072808-07-1
Multi CAS
Yes
Molecular Formula
C18H13BF9N3
Molecular Weight
453.100000
Exact Mass
453.105881
SMILES
[B-](F)(F)(F)F.C1CC2=NN(C=[N+]2[C@H]1CC3=CC=CC=C3)C4=C(C(=C(C(=C4F)F)F)F)F
InChI
InChI=1S/C18H13F5N3.BF4/c19-13-14(20)16(22)18(17(23)15(13)21)26-9-25-11(6-7-12(25)24-26)8-10-4-2-1-3-5-10;2-1(3,4)5/h1-5,9,11H,6-8H2;/q+1;-1
InChIKey
SYZWZMSKTBOIGG-UHFFFAOYSA-N
Synonyms
C18H13BF9N3
MFCD32671210
(R)-5-Benzyl-2-(perfluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-ium tetrafluoroborate
(5R)-5-benzyl-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium;tetrafluoroborate
(R)-5-Benzyl-2-(perfluorophenyl)-6 pound not7-dihydro-5H-pyrrolo[2 pound not1-c][1 pound not2 pound not4]triazol-2-ium tetrafluoroborate
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
17
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
91.24
TPSA
21.7
LogP / Solubility
WLOGP
4.89
MLOGP
4.33
XLogP3
4.89
Consensus LogP
4.7
Log S (ESOL)
-5.93
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.02
Class (SILICOS-IT)
Insoluble
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)
-2.02
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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