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CAS 129025-54-3 2-(4-Chlorophenyl)-3-ethyl-5-oxo-2,5-dihydropyridazine-4-carboxylic acid molecular structure lightbox
CAS RN: 129025-54-3

2-(4-Chlorophenyl)-3-ethyl-5-oxo-2,5-dihydropyridazine-4-carboxylic acid

  • Product code: SSC-036227
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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 129025-54-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

129025-54-3 / 2-(4-chlorophenyl)-3-ethyl-5-oxopyridazine-4-carboxylic acid

Standard CAS: 129025-54-3 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
129025-54-3
Multi CAS
No
Molecular Formula
C13H11ClN2O3
Molecular Weight
278.690000
Exact Mass
278.045820
SMILES
CCC1=C(C(=O)C=NN1C2=CC=C(C=C2)Cl)C(=O)O
InChI
InChI=1S/C13H11ClN2O3/c1-2-10-12(13(18)19)11(17)7-15-16(10)9-5-3-8(14)4-6-9/h3-7H,2H2,1H3,(H,18,19)
InChIKey
PIZCXVUFSNPNON-UHFFFAOYSA-N

Physical Properties

Melting Point
Melts/decomposes @ 269 °C
Density
1.44 g/ml @ 20 °C
Physical Description
Tan or yellow solid (technical grade); [Merck Index]
Appearance
Solid fawn-colored powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.15
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
71.18
TPSA
72.19

LogP / Solubility

WLOGP
2.15
MLOGP
1.9
XLogP3
3.3
Consensus LogP
2.45
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
Class (SILICOS-IT)
Poorly 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)
-2.9

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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