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CAS 127094-58-0 6-Chloro-4-hydroxy-[1,5]naphthyridine-3-carboxylic acid ethyl ester molecular structure lightbox
CAS RN: 127094-58-0

6-Chloro-4-hydroxy-[1,5]naphthyridine-3-carboxylic acid ethyl ester

  • Product code: SSC-034609
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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 127094-58-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

127094-58-0 / ethyl 6-chloro-4-oxo-1H-1,5-naphthyridine-3-carboxylate

Standard CAS: 127094-58-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
127094-58-0
Multi CAS
No
Molecular Formula
C11H9ClN2O3
Molecular Weight
252.650000
Exact Mass
252.030170
SMILES
CCOC(=O)C1=CNC2=C(C1=O)N=C(C=C2)Cl
InChI
InChI=1S/C11H9ClN2O3/c1-2-17-11(16)6-5-13-7-3-4-8(12)14-9(7)10(6)15/h3-5H,2H2,1H3,(H,13,15)
InChIKey
XNSPDXHNZQVZRQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
63.33
TPSA
72.05

LogP / Solubility

WLOGP
1.75
MLOGP
1.55
XLogP3
2.2
Consensus LogP
1.83
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3
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)
-3.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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