CAS RN: 1314777-62-2
4-broMopyridazine hydrochloride
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1314777-62-2
- Purity/Analytical Methods: >99.0%
1314777-62-2 / 4-bromopyridazine;hydrochloride
Basic Information
CAS
1314777-62-2
Multi CAS
No
Molecular Formula
C4H4BrClN2
Molecular Weight
195.440000
Exact Mass
193.924640
SMILES
C1=CN=NC=C1Br.Cl
InChI
InChI=1S/C4H3BrN2.ClH/c5-4-1-2-6-7-3-4;/h1-3H;1H
InChIKey
YYWQGQBIQIMDRL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Aromatic heavy atom count
6
H-bond acceptors
2
H-bond donors
1
Molar refractivity
36.98
TPSA
25.78
LogP / Solubility
WLOGP
1.66
MLOGP
1.46
XLogP3
1.66
Consensus LogP
1.59
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.31
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)
-2.73
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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