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CAS 1283719-92-5 1-Chloro-8-(trifluoromethyl)isoquinoline molecular structure lightbox
CAS RN: 1283719-92-5

1-Chloro-8-(trifluoromethyl)isoquinoline

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250314 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1283719-92-5
  • Purity/Analytical Methods: >99.0%
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1283719-92-5 / 1-chloro-8-(trifluoromethyl)isoquinoline

Standard CAS: 1283719-92-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1283719-92-5
Multi CAS
No
Molecular Formula
C10H5ClF3N
Molecular Weight
231.600000
Exact Mass
231.006261
SMILES
C1=CC2=C(C(=C1)C(F)(F)F)C(=NC=C2)Cl
InChI
InChI=1S/C10H5ClF3N/c11-9-8-6(4-5-15-9)2-1-3-7(8)10(12,13)14/h1-5H
InChIKey
UGZMKOLPFSYKLL-UHFFFAOYSA-N

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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