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CAS 1433204-04-6 8-chloro-2-(2-(quinolin-2-yl)ethyl)phthalazin-1(2H)-one molecular structure lightbox
CAS RN: 1433204-04-6

8-chloro-2-(2-(quinolin-2-yl)ethyl)phthalazin-1(2H)-one

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260205 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1433204-04-6
  • Purity/Analytical Methods: >99.0%
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1433204-04-6 / 8-chloro-2-(2-quinolin-2-ylethyl)phthalazin-1-one

Standard CAS: 1433204-04-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1433204-04-6
Multi CAS
No
Molecular Formula
C19H14ClN3O
Molecular Weight
335.800000
Exact Mass
335.082540
SMILES
C1=CC=C2C(=C1)C=CC(=N2)CCN3C(=O)C4=C(C=CC=C4Cl)C=N3
InChI
InChI=1S/C19H14ClN3O/c20-16-6-3-5-14-12-21-23(19(24)18(14)16)11-10-15-9-8-13-4-1-2-7-17(13)22-15/h1-9,12H,10-11H2
InChIKey
OTCHMHZDLJGVON-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
20
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
96.46
TPSA
47.78

LogP / Solubility

WLOGP
3.84
MLOGP
3.4
XLogP3
3.8
Consensus LogP
3.68
Log S (ESOL)
-4.76
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.39
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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