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CAS 1788043-98-0 3-quinolinecarboxylic acid, 1-(6-amino-3,5-difluoro-2-pyridinyl)-6-fluoro-1,4-dihydro-7-[3-(2-methyl-1-azetidinyl]-4-oxo-, ethyl ester molecular structure lightbox
CAS RN: 1788043-98-0

3-quinolinecarboxylic acid, 1-(6-amino-3,5-difluoro-2-pyridinyl)-6-fluoro-1,4-dihydro-7-[3-(2-methyl-1-azetidinyl]-4-oxo-, ethyl ester

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250529 100mg Out of stock 5-7 business days Inquiry
  • Product code: SSC-079598
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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 1788043-98-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1788043-98-0 / ethyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylate

Standard CAS: 1788043-98-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1788043-98-0
Multi CAS
No
Molecular Formula
C20H17F3N4O4
Molecular Weight
434.400000
Exact Mass
434.120190
SMILES
CCOC(=O)C1=CN(C2=CC(=C(C=C2C1=O)F)N3CC(C3)O)C4=C(C=C(C(=N4)N)F)F
InChI
InChI=1S/C20H17F3N4O4/c1-2-31-20(30)11-8-27(19-14(23)4-13(22)18(24)25-19)15-5-16(26-6-9(28)7-26)12(21)3-10(15)17(11)29/h3-5,8-9,28H,2,6-7H2,1H3,(H2,24,25)
InChIKey
RGDIERBYGBKOBA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
16
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
2
Molar refractivity
105.8
TPSA
110.68

LogP / Solubility

WLOGP
1.74
MLOGP
1.56
XLogP3
2.2
Consensus LogP
1.83
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.38
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
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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