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CAS 1357945-74-4 8-(trifluoroMethyl)isoquinolin-1-ol molecular structure lightbox
CAS RN: 1357945-74-4

8-(trifluoroMethyl)isoquinolin-1-ol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260228 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1357945-74-4
  • Purity/Analytical Methods: >99.0%
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1357945-74-4 / 8-(trifluoromethyl)-2H-isoquinolin-1-one

Standard CAS: 1357945-74-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1357945-74-4
Multi CAS
No
Molecular Formula
C10H6F3NO
Molecular Weight
213.160000
Exact Mass
213.040148
SMILES
C1=CC2=C(C(=C1)C(F)(F)F)C(=O)NC=C2
InChI
InChI=1S/C10H6F3NO/c11-10(12,13)7-3-1-2-6-4-5-14-9(15)8(6)7/h1-5H,(H,14,15)
InChIKey
VCDDASAITBMQEJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
49.57
TPSA
32.86

LogP / Solubility

WLOGP
2.55
MLOGP
2.24
XLogP3
2.2
Consensus LogP
2.33
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.16
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.21

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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