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CAS 438220-52-1 N1-(6-chloro-3-pyridazinyl)-1,4-benzenediamine molecular structure lightbox
CAS RN: 438220-52-1

N1-(6-chloro-3-pyridazinyl)-1,4-benzenediamine

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  • Product code: starshine_CAS438220-52-1
  • Purity/Analytical Methods: >99.0%
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438220-52-1 / 4-N-(6-chloropyridazin-3-yl)benzene-1,4-diamine

Standard CAS: 438220-52-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
438220-52-1
Multi CAS
Yes
Molecular Formula
C10H9CLN4
Molecular Weight
220.660000
Exact Mass
220.051574
InChI
InChI=1S/C10H9ClN4/c11-9-5-6-10(15-14-9)13-8-3-1-7(12)2-4-8/h1-6H,12H2,(H,13,15)
InChIKey
CQCFVSQYNMLSKH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
61.18
TPSA
63.83

LogP / Solubility

WLOGP
2.46
MLOGP
2.16
XLogP3
2
Consensus LogP
2.21
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.37
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)
-2.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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