![CAS 2055107-42-9 6-(2,2,2-Trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-diol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2055107-42-9.png)
CAS RN: 2055107-42-9
6-(2,2,2-Trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-diol
- Product code: SSC-096677
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 | Shanghai | Inquiry |
2055107-42-9 / 6-(2,2,2-trifluoroethyl)-1H-thieno[2,3-d]pyrimidine-2,4-dione
Basic Information
CAS
2055107-42-9
Multi CAS
No
Molecular Formula
C8H5F3N2O2S
Molecular Weight
250.200000
Exact Mass
250.002383
SMILES
C1=C(SC2=C1C(=O)NC(=O)N2)CC(F)(F)F
InChI
InChI=1S/C8H5F3N2O2S/c9-8(10,11)2-3-1-4-5(14)12-7(15)13-6(4)16-3/h1H,2H2,(H2,12,13,14,15)
InChIKey
LGVZFUJFUVQTBZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
52.83
TPSA
65.72
LogP / Solubility
WLOGP
1.38
MLOGP
1.22
XLogP3
1.9
Consensus LogP
1.5
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.61
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.55
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)
-3.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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![CAS 2055107-43-0 2,4-dichloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2055107-43-0.png)
