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CAS 1701-25-3 4-Chloro-8-methyl-2-(trifluoromethyl)quinoline molecular structure lightbox
CAS RN: 1701-25-3

4-Chloro-8-methyl-2-(trifluoromethyl)quinoline

  • Product code: SSC-074724
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1701-25-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Hong Kong Inquiry

1701-25-3 / 4-chloro-8-methyl-2-(trifluoromethyl)quinoline

Standard CAS: 1701-25-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1701-25-3
Multi CAS
No
Molecular Formula
C11H7ClF3N
Molecular Weight
245.630000
Exact Mass
245.021911
SMILES
CC1=C2C(=CC=C1)C(=CC(=N2)C(F)(F)F)Cl
InChI
InChI=1S/C11H7ClF3N/c1-6-3-2-4-7-8(12)5-9(11(13,14)15)16-10(6)7/h2-5H,1H3
InChIKey
UTYTYFOXVYEJRI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.18
H-bond acceptors
1
Molar refractivity
56.49
TPSA
12.89

LogP / Solubility

WLOGP
4.22
MLOGP
3.72
XLogP3
4.1
Consensus LogP
4.01
Log S (ESOL)
-4.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.62
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.76
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)
-1.23

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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