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CAS 318685-01-7 ethyl 4-chloro-6,7-difluoroquinoline-3-carboxylate molecular structure lightbox
CAS RN: 318685-01-7

ethyl 4-chloro-6,7-difluoroquinoline-3-carboxylate

  • Product code: SSC-137311
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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 318685-01-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

318685-01-7 / ethyl 4-chloro-6,7-difluoroquinoline-3-carboxylate

Standard CAS: 318685-01-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
318685-01-7
Multi CAS
No
Molecular Formula
C12H8CLF2NO2
Molecular Weight
271.640000
Exact Mass
271.021163
InChI
InChI=1S/C12H8ClF2NO2/c1-2-18-12(17)7-5-16-10-4-9(15)8(14)3-6(10)11(7)13/h3-5H,2H2,1H3
InChIKey
NQGTXOOKGUUMFE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
10
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
62.63
TPSA
39.19

LogP / Solubility

WLOGP
3.34
MLOGP
2.95
XLogP3
3.2
Consensus LogP
3.16
Log S (ESOL)
-3.91
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.44
Class (SILICOS-IT)
Slightly 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
Yes
Synthetic Accessibility
1.5

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