CAS RN: 1245906-73-3
potassium trifluoro(2-(methylthio)pyrimidin-5-yl)borate
- Product code: SSC-028573
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 |
1245906-73-3 / potassium trifluoro-(2-methylsulfanylpyrimidin-5-yl)boranuide
Basic Information
CAS
1245906-73-3
Multi CAS
No
Molecular Formula
C5H5BF3KN2S
Molecular Weight
232.080000
Exact Mass
231.985566
SMILES
[B-](C1=CN=C(N=C1)SC)(F)(F)F.[K+]
InChI
InChI=1S/C5H5BF3N2S.K/c1-12-5-10-2-4(3-11-5)6(7,8)9;/h2-3H,1H3;/q-1;+1
InChIKey
XLYBVPRIRFYVPQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
42.53
TPSA
25.78
LogP / Solubility
WLOGP
-1.74
MLOGP
-1.53
XLogP3
-1.74
Consensus LogP
-1.67
Log S (ESOL)
-0.39
Class (ESOL)
Very soluble
Log S (Ali)
-0.2
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.04
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
6-Chloro-2-(trifluoromethyl)nicotinonitrile
- CAS RN: 1245913-20-5
- Product Code: SSC-028574
-
3-Bromo-5-fluoro-2-(trifluoromethyl)pyridine
- CAS RN: 1245914-35-5
- Product Code: SSC-028578
-
6-Chloro-3-(trifluoroMethyl)picolinaldehyde
- CAS RN: 1245914-65-1
- Product Code: SSC-028580
-
1H-Pyrrolo[2,3-c]pyridine, 2,3-dihydro-5-(trifluoroMethyl)-
- CAS RN: 1245914-66-2
- Product Code: starshine_CAS1245914-66-2
- Purity/Analytical method: >99.0%
-
-
5-methyl-2-(trifluoromethyl)nicotinic acid
- CAS RN: 1245915-92-7
- Product Code: starshine_CAS1245915-92-7
- Purity/Analytical method: >99.0%
![CAS 1245914-66-2 1H-Pyrrolo[2,3-c]pyridine, 2,3-dihydro-5-(trifluoroMethyl)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1245914-66-2.gif)
