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CAS 52980-28-6 4-HYDROXY-QUINOLINE-3-CARBOXYLIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 52980-28-6

4-HYDROXY-QUINOLINE-3-CARBOXYLIC ACID METHYL ESTER

  • Product code: SSC-160142
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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: 10g
  • 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 52980-28-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥95% 0 Out of Stock Beijing Inquiry

52980-28-6 / ethyl 4-oxo-1H-quinoline-3-carboxylate

Standard CAS: 52980-28-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
52980-28-6
Multi CAS
Yes
Molecular Formula
C12H11NO3
Molecular Weight
217.220000
Exact Mass
217.073893
InChI
InChI=1S/C12H11NO3/c1-2-16-12(15)9-7-13-10-6-4-3-5-8(10)11(9)14/h3-7H,2H2,1H3,(H,13,14)
InChIKey
YBEOYBKKSWUSBR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60.53
TPSA
59.16

LogP / Solubility

WLOGP
1.7
MLOGP
1.5
XLogP3
2
Consensus LogP
1.73
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.57
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.73
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.83

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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