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CAS 104566-45-2 5-chloro-4-methyl-2,3-dihydropyridazin-3-one molecular structure lightbox
CAS RN: 104566-45-2

5-chloro-4-methyl-2,3-dihydropyridazin-3-one

  • Product code: SSC-006334
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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: 0.1g, 0.25g, 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 104566-45-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

104566-45-2 / 4-chloro-5-methyl-1H-pyridazin-6-one

5-chloro-4-methyl-2,3-dihydropyridazin-3-one | 5-Chloro-4-methylpyridazin-3(2H)-one | MFCD28501850

Standard CAS: 104566-45-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
104566-45-2
Multi CAS
Yes
Molecular Formula
C5H5ClN2O
Molecular Weight
144.560000
Exact Mass
144.009041
SMILES
CC1=C(C=NNC1=O)Cl
InChI
InChI=1S/C5H5ClN2O/c1-3-4(6)2-7-8-5(3)9/h2H,1H3,(H,8,9)
InChIKey
KFYSTBCKLBQPON-UHFFFAOYSA-N
Synonyms
5-chloro-4-methyl-2,3-dihydropyridazin-3-one 5-Chloro-4-methylpyridazin-3(2H)-one MFCD28501850 4-chloro-5-methyl-1H-pyridazin-6-one 3(2H)-Pyridazinone, 5-chloro-4-methyl-

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
34.6
TPSA
45.75

LogP / Solubility

WLOGP
0.73
MLOGP
0.64
XLogP3
0.5
Consensus LogP
0.62
Log S (ESOL)
-1.69
Class (ESOL)
Soluble
Log S (Ali)
-1.27
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.21
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.08

Drug-likeness / Medicinal Chemistry

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

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