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CAS 249292-44-2 4-(6-oxo-1,6-dihydropyridazin-3-yl)benzoic acid molecular structure lightbox
CAS RN: 249292-44-2

4-(6-oxo-1,6-dihydropyridazin-3-yl)benzoic acid

  • Product code: SSC-120230
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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: 0.25g
  • 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 249292-44-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

249292-44-2 / 4-(6-oxo-1H-pyridazin-3-yl)benzoic acid

Standard CAS: 249292-44-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
249292-44-2
Multi CAS
No
Molecular Formula
C11H8N2O3
Molecular Weight
216.190000
Exact Mass
216.053492
SMILES
C1=CC(=CC=C1C2=NNC(=O)C=C2)C(=O)O
InChI
InChI=1S/C11H8N2O3/c14-10-6-5-9(12-13-10)7-1-3-8(4-2-7)11(15)16/h1-6H,(H,13,14)(H,15,16)
InChIKey
VOCMUCJYMGABRT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
57.25
TPSA
83.05

LogP / Solubility

WLOGP
1.14
MLOGP
1
XLogP3
0.8
Consensus LogP
0.98
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.15
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.25
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.23

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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