CAS RN: 830346-47-9
Benzeneacetic acid, 4-fluoro-.alpha.-(1-methylethyl)-, (.alpha.S)-
- Product code: SSC-191028
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 | Beijing | Inquiry |
830346-47-9 / 1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione
Basic Information
CAS
830346-47-9
Multi CAS
Yes
Molecular Formula
C13F4H10N2O2
Molecular Weight
302.220000
Exact Mass
302.067840
InChI
InChI=1S/C13H10F4N2O2/c1-7-5-11(20)18-12(21)19(7)6-8-9(13(15,16)17)3-2-4-10(8)14/h2-5H,6H2,1H3,(H,18,20,21)
InChIKey
IJRKKZXPXBTHER-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.23
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
66.56
TPSA
54.86
LogP / Solubility
WLOGP
2.05
MLOGP
1.82
XLogP3
2.1
Consensus LogP
1.99
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
Customers Also Viewed
-
5-Bromo-1-(2-fluoro-6-trifluoromethyl-benzyl)-6-methyl-1H-pyrimidine-2,4-dione
- CAS RN: 830346-48-0
- Product Code: SSC-191029
-
3-[(2R)-2-Amino-2-phenylethyl]-5-(2-fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-2,4(1H,3H)-pyrimidinedione
- CAS RN: 830346-50-4
- Product Code: SSC-191030
-
Carbamic acid, N-[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3,6-dihydro-4-methyl-2,6-dioxo-1(2H)-pyrimidinyl]-1-phenylethyl]-, 1,1-dimethylethyl ester
- CAS RN: 830346-51-5
- Product Code: SSC-191031
-
Phlogacanthoside A
- CAS RN: 830347-18-7
- Product Code: starshine_CAS830347-18-7
- Purity/Analytical method: >99.0%
-
2-(5-METHYLPYRIDIN-2-YL)ETHANAMINE DIHYDROCHLORIDE
- CAS RN: 830348-34-0
- Product Code: SSC-191032
-
2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid,2-(2-hydroxyethylamino)ethanol
- CAS RN: 830354-48-8
- Product Code: starshine_CAS830354-48-8
- Purity/Analytical method: >99.0%
![CAS 830346-50-4 3-[(2R)-2-Amino-2-phenylethyl]-5-(2-fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-2,4(1H,3H)-pyrimidinedione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/830346-50-4.gif)
![CAS 830346-51-5 Carbamic acid, N-[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3,6-dihydro-4-methyl-2,6-dioxo-1(2H)-pyrimidinyl]-1-phenylethyl]-, 1,1-dimethylethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/830346-51-5.gif)
![CAS 830354-48-8 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid,2-(2-hydroxyethylamino)ethanol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/830354-48-8.gif)