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CAS 1257854-82-2 3-BroMo-5-Methylpyridazine molecular structure lightbox
CAS RN: 1257854-82-2

3-BroMo-5-Methylpyridazine

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  • Product code: starshine_CAS1257854-82-2
  • Purity/Analytical Methods: >99.0%
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1257854-82-2 / 3-bromo-5-methylpyridazine

Standard CAS: 1257854-82-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1257854-82-2
Multi CAS
No
Molecular Formula
C5H5BrN2
Molecular Weight
173.010000
Exact Mass
171.963610
SMILES
CC1=CC(=NN=C1)Br
InChI
InChI=1S/C5H5BrN2/c1-4-2-5(6)8-7-3-4/h2-3H,1H3
InChIKey
HXLGAWFLMIDXHV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Aromatic heavy atom count
6
Fraction Csp3
0.2
H-bond acceptors
2
Molar refractivity
34.47
TPSA
25.78

LogP / Solubility

WLOGP
1.55
MLOGP
1.36
XLogP3
1.2
Consensus LogP
1.37
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.1
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.07
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)
-2.68

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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