CAS RN: 1315323-00-2
Pyr10
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250206 | 10mg / 25mg / 50mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1315323-00-2
- Purity/Analytical Methods: >99.0%
1315323-00-2 / N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylbenzenesulfonamide
Basic Information
CAS
1315323-00-2
Multi CAS
No
Molecular Formula
C18H13F6N3O2S
Molecular Weight
449.400000
Exact Mass
449.063267
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)N3C(=CC(=N3)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C18H13F6N3O2S/c1-11-2-8-14(9-3-11)30(28,29)26-12-4-6-13(7-5-12)27-16(18(22,23)24)10-15(25-27)17(19,20)21/h2-10,26H,1H3
InChIKey
CVALMMCIOLXHDM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
17
Fraction Csp3
0.17
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
95.56
TPSA
63.99
LogP / Solubility
WLOGP
5.02
MLOGP
4.45
XLogP3
4.6
Consensus LogP
4.69
Log S (ESOL)
-5.94
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.87
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.23
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501
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![CAS 1315330-11-0 BenzaMide, N-[4-[(4-ethyl-1-piperazinyl)Methyl]-3-(trifluoroMethyl)phenyl]-4-Methyl-3-[(6-Methyl-7H-pyrrolo[2,3-d]pyriMidin-4-yl)oxy]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1315330-11-0.gif)
