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CAS 124438-76-2 3-Butyl-6-chloropyridazine molecular structure lightbox
CAS RN: 124438-76-2

3-Butyl-6-chloropyridazine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251130 100mg Out of stock 15 business days Inquiry
  • Product code: LINB902251
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124438-76-2 / 3-butyl-6-chloropyridazine

Standard CAS: 124438-76-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
124438-76-2
Multi CAS
No
Molecular Formula
C8H11ClN2
Molecular Weight
170.640000
Exact Mass
170.061076
SMILES
CCCCC1=NN=C(C=C1)Cl
InChI
InChI=1S/C8H11ClN2/c1-2-3-4-7-5-6-8(9)11-10-7/h5-6H,2-4H2,1H3
InChIKey
ZUYPGQOAHQMNLO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
45.65
TPSA
25.78

LogP / Solubility

WLOGP
2.47
MLOGP
2.17
XLogP3
2.5
Consensus LogP
2.38
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.18
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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