CAS RN: 1196154-02-5
1-Chloro-7-trifluoromethyl-isoquinoline
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251231 | 1g | Out of stock | 3-5 business days | Inquiry |
- Product code: starshine_CAS1196154-02-5
- Purity/Analytical Methods: >99.0%
1196154-02-5 / 1-chloro-7-(trifluoromethyl)isoquinoline
1-CHLORO-7-(TRIFLUOROMETHYL)ISOQUINOLINE | 1-Chloro-7-trifluoromethyl-isoquinoline | MFCD13189941
Basic Information
CAS
1196154-02-5
Multi CAS
No
Molecular Formula
C10H5ClF3N
Molecular Weight
231.600000
Exact Mass
231.006261
SMILES
C1=CC(=CC2=C1C=CN=C2Cl)C(F)(F)F
InChI
InChI=1S/C10H5ClF3N/c11-9-8-5-7(10(12,13)14)2-1-6(8)3-4-15-9/h1-5H
InChIKey
IDLZWSXTPUMLMP-UHFFFAOYSA-N
Synonyms
1-CHLORO-7-(TRIFLUOROMETHYL)ISOQUINOLINE
1-Chloro-7-trifluoromethyl-isoquinoline
MFCD13189941
Isoquinoline, 1-chloro-7-(trifluoromethyl)-
SCHEMBL9998301
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.1
H-bond acceptors
1
Molar refractivity
51.76
TPSA
12.89
LogP / Solubility
WLOGP
3.91
MLOGP
3.44
XLogP3
3.9
Consensus LogP
3.75
Log S (ESOL)
-4.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.41
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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