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CAS 1357945-05-1 7-(trifluoroMethyl)isoquinolin-3-aMine molecular structure lightbox
CAS RN: 1357945-05-1

7-(trifluoroMethyl)isoquinolin-3-aMine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260215 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1357945-05-1
  • Purity/Analytical Methods: >99.0%
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1357945-05-1 / 7-(trifluoromethyl)isoquinolin-3-amine

Standard CAS: 1357945-05-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1357945-05-1
Multi CAS
No
Molecular Formula
C10H7F3N2
Molecular Weight
212.170000
Exact Mass
212.056133
SMILES
C1=CC(=CC2=CN=C(C=C21)N)C(F)(F)F
InChI
InChI=1S/C10H7F3N2/c11-10(12,13)8-2-1-6-4-9(14)15-5-7(6)3-8/h1-5H,(H2,14,15)
InChIKey
JNVIPWYNNHHWEQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
51.16
TPSA
38.91

LogP / Solubility

WLOGP
2.84
MLOGP
2.5
XLogP3
2.6
Consensus LogP
2.65
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.39
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

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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