[email protected]
CAS 2225878-86-2 1-Isoquinolinecarboxylic acid, 6-(trifluoromethyl)- molecular structure lightbox
CAS RN: 2225878-86-2

1-Isoquinolinecarboxylic acid, 6-(trifluoromethyl)-

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260110 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2225878-86-2
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

2225878-86-2 / 6-(trifluoromethyl)isoquinoline-1-carboxylic acid

Standard CAS: 2225878-86-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2225878-86-2
Multi CAS
No
Molecular Formula
C11H6F3NO2
Molecular Weight
241.170000
Exact Mass
241.035063
SMILES
C1=CC2=C(C=CN=C2C(=O)O)C=C1C(F)(F)F
InChI
InChI=1S/C11H6F3NO2/c12-11(13,14)7-1-2-8-6(5-7)3-4-15-9(8)10(16)17/h1-5H,(H,16,17)
InChIKey
PJRLDPQOWRAECQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.09
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
53.7
TPSA
50.19

LogP / Solubility

WLOGP
2.95
MLOGP
2.6
XLogP3
2.8
Consensus LogP
2.78
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.8
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)
-2.1

Drug-likeness / Medicinal Chemistry

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

Customers Also Viewed

Get In Touch

Contact Us