CAS RN: 138651-04-4
6-Chloro-3-(3-(trifluoromethyl)phenyl)pyridazin-4-ol
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250316 | 1mg / 5mg / 25mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINC905397
138651-04-4 / 6-chloro-3-[3-(trifluoromethyl)phenyl]-1H-pyridazin-4-one
Basic Information
CAS
138651-04-4
Multi CAS
No
Molecular Formula
C11H6ClF3N2O
Molecular Weight
274.620000
Exact Mass
274.012075
SMILES
C1=CC(=CC(=C1)C(F)(F)F)C2=NNC(=CC2=O)Cl
InChI
InChI=1S/C11H6ClF3N2O/c12-9-5-8(18)10(17-16-9)6-2-1-3-7(4-6)11(13,14)15/h1-5H,(H,16,18)
InChIKey
JMVHGIGDPOBNFG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.09
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
60.31
TPSA
45.75
LogP / Solubility
WLOGP
3.11
MLOGP
2.74
XLogP3
3.2
Consensus LogP
3.02
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.15
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
