CAS RN: 161716-23-0
2-(4-Chlorophenyl)-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.20250808 | 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: LINC889033
161716-23-0 / 2-(4-chlorophenyl)phthalazin-1-one
Basic Information
CAS
161716-23-0
Multi CAS
No
Molecular Formula
C14H9ClN2O
Molecular Weight
256.680000
Exact Mass
256.040341
SMILES
C1=CC=C2C(=C1)C=NN(C2=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C14H9ClN2O/c15-11-5-7-12(8-6-11)17-14(18)13-4-2-1-3-10(13)9-16-17/h1-9H
InChIKey
QQJQSWFPMBORPH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
16
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
72.35
TPSA
34.89
LogP / Solubility
WLOGP
3.04
MLOGP
2.68
XLogP3
2.8
Consensus LogP
2.84
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.97
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)
-2.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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