CAS RN: 1173897-85-2
3-Bromomethyl-6-trifluoromethyl-pyridazine
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250608 | 1g | Out of stock | Inquiry |
- Product code: starshine_CAS1173897-85-2
- Purity/Analytical Methods: >99.0%
1173897-85-2 / 3-(bromomethyl)-6-(trifluoromethyl)pyridazine
3-(bromomethyl)-6-(trifluoromethyl)pyridazine | MFCD20924964 | SCHEMBL335563
Basic Information
CAS
1173897-85-2
Multi CAS
No
Molecular Formula
C6H4BrF3N2
Molecular Weight
241.010000
Exact Mass
239.951000
SMILES
C1=CC(=NN=C1CBr)C(F)(F)F
InChI
InChI=1S/C6H4BrF3N2/c7-3-4-1-2-5(12-11-4)6(8,9)10/h1-2H,3H2
InChIKey
QLCCYYUDSRQRFK-UHFFFAOYSA-N
Synonyms
3-(bromomethyl)-6-(trifluoromethyl)pyridazine
MFCD20924964
SCHEMBL335563
SCHEMBL30612260
3-Bromomethyl-6-trifluoromethyl-pyridazine
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
39.66
TPSA
25.78
LogP / Solubility
WLOGP
2.39
MLOGP
2.11
XLogP3
1.4
Consensus LogP
1.97
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.33
Class (SILICOS-IT)
Poorly 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)
-2.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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