CAS RN: 187523-35-9
(3S)-3-(5-chloro-2-methoxy-phenyl)-3-fluoro-6-(trifluoromethyl)-1H-ind ol-2-one
Product Availability
Choose a grade to view its available package options.
6 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260510 | 1mg / 5mg / 25mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS187523-35-9
- Purity/Analytical Methods: >99.0%
187523-35-9 / (3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-6-(trifluoromethyl)-1H-indol-2-one
Basic Information
CAS
187523-35-9
Multi CAS
No
Molecular Formula
C16H10ClF4NO2
Molecular Weight
359.700000
Exact Mass
359.033619
SMILES
COC1=C(C=C(C=C1)Cl)[C@]2(C3=C(C=C(C=C3)C(F)(F)F)NC2=O)F
InChI
InChI=1S/C16H10ClF4NO2/c1-24-13-5-3-9(17)7-11(13)15(18)10-4-2-8(16(19,20)21)6-12(10)22-14(15)23/h2-7H,1H3,(H,22,23)/t15-/m0/s1
InChIKey
ULYONBAOIMCNEH-HNNXBMFYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
79.97
TPSA
38.33
LogP / Solubility
WLOGP
4.53
MLOGP
4.01
XLogP3
4.2
Consensus LogP
4.25
Log S (ESOL)
-5.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.78
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6
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)
-1.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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