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CAS 119729-96-3 4-Bromo-5-chloro-3(2H)-pyridazinone molecular structure lightbox
CAS RN: 119729-96-3

4-Bromo-5-chloro-3(2H)-pyridazinone

  • Product code: SSC-020469
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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 119729-96-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

119729-96-3 / 5-bromo-4-chloro-1H-pyridazin-6-one

4-Bromo-5-chloro-3(2H)-pyridazinone | 4-bromo-5-chloro-2,3-dihydropyridazin-3-one | 4-bromo-5-chloropyridazin-3(2H)-one

Standard CAS: 119729-96-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
119729-96-3
Multi CAS
Yes
Molecular Formula
C4H2BrClN2O
Molecular Weight
209.430000
Exact Mass
207.903900
SMILES
C1=NNC(=O)C(=C1Cl)Br
InChI
InChI=1S/C4H2BrClN2O/c5-3-2(6)1-7-8-4(3)9/h1H,(H,8,9)
InChIKey
BGKSUIQTVRJCRP-UHFFFAOYSA-N
Synonyms
4-Bromo-5-chloro-3(2H)-pyridazinone 4-bromo-5-chloro-2,3-dihydropyridazin-3-one 4-bromo-5-chloropyridazin-3(2H)-one MFCD23106328 5-bromo-4-chloro-1H-pyridazin-6-one

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
H-bond acceptors
2
H-bond donors
1
Molar refractivity
37.57
TPSA
45.75

LogP / Solubility

WLOGP
1.19
MLOGP
1.04
XLogP3
1
Consensus LogP
1.08
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.13
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.01
Class (SILICOS-IT)
Moderately 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)
-3.16

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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