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CAS 412339-45-8 2-(2-Chlorophenyl)phthalazin-1(2H)-one molecular structure lightbox
CAS RN: 412339-45-8

2-(2-Chlorophenyl)phthalazin-1(2H)-one

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250418 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: LINC889055
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412339-45-8 / 2-(2-chlorophenyl)phthalazin-1-one

Standard CAS: 412339-45-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
412339-45-8
Multi CAS
No
Molecular Formula
C14H9CLN2O
Molecular Weight
256.680000
Exact Mass
256.040341
InChI
InChI=1S/C14H9ClN2O/c15-12-7-3-4-8-13(12)17-14(18)11-6-2-1-5-10(11)9-16-17/h1-9H
InChIKey
MGCXIVPWSGEWGP-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
3.1
Consensus LogP
2.94
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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