CAS RN: 161716-49-0
2-(4-Fluorophenyl)-1,2-dihydrophthalazin-1-one
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.20250310 | 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: LINF889034
161716-49-0 / 2-(4-fluorophenyl)phthalazin-1-one
Basic Information
CAS
161716-49-0
Multi CAS
No
Molecular Formula
C14H9FN2O
Molecular Weight
240.230000
Exact Mass
240.069891
SMILES
C1=CC=C2C(=C1)C=NN(C2=O)C3=CC=C(C=C3)F
InChI
InChI=1S/C14H9FN2O/c15-11-5-7-12(8-6-11)17-14(18)13-4-2-1-3-10(13)9-16-17/h1-9H
InChIKey
MMWWEGAXUOCMJA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
16
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
67.3
TPSA
34.89
LogP / Solubility
WLOGP
2.52
MLOGP
2.23
XLogP3
2.3
Consensus LogP
2.35
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.44
Class (SILICOS-IT)
Poorly 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)
-2.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
2-(4-hydroxy-2,6-dimethylbenzyl)-2-methylmalonic acid
- CAS RN: 194857-84-6
- Product Code: LINH926977
-
2-(4-hydroxy-2,6-dimethylbenzyl)-2-methylmalonic acid diethyl ester
- CAS RN: 194857-83-5
- Product Code: LINH926958
-
-
-
