CAS RN: 1247819-59-5
P 22077
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250414 | 10mg | In stock | Shanghai | Inquiry |
| Batchno.20250515 | 1mg | In stock | Shanghai | Inquiry |
| Batchno.20250308 | 50mg | In stock | Shanghai | Inquiry |
| Batchno.20260308 | 5mg | In stock | Shanghai | Inquiry |
| Batchno.20250620 | 5mg / 10mg / 50mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1247819-59-5
- Purity/Analytical Methods: >99.0%
1247819-59-5 / 1-[5-(2,4-difluorophenyl)sulfanyl-4-nitrothiophen-2-yl]ethanone
Basic Information
CAS
1247819-59-5
Multi CAS
No
Molecular Formula
C12H7F2NO3S2
Molecular Weight
315.300000
Exact Mass
314.983542
SMILES
CC(=O)C1=CC(=C(S1)SC2=C(C=C(C=C2)F)F)[N+](=O)[O-]
InChI
InChI=1S/C12H7F2NO3S2/c1-6(16)11-5-9(15(17)18)12(20-11)19-10-3-2-7(13)4-8(10)14/h2-5H,1H3
InChIKey
RMAMGGNACJHXHO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
11
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
71.46
TPSA
60.21
LogP / Solubility
WLOGP
4.29
MLOGP
3.79
XLogP3
4.1
Consensus LogP
4.06
Log S (ESOL)
-4.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.75
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
No
Log Kp (skin permeation)
-1.6
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
1.5
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