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CAS 1313738-70-3 6-fluoro-pyridazine-3-carbonitrile molecular structure lightbox
CAS RN: 1313738-70-3

6-fluoro-pyridazine-3-carbonitrile

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251118 50mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: LINF888015
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1313738-70-3 / 6-fluoropyridazine-3-carbonitrile

Standard CAS: 1313738-70-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1313738-70-3
Multi CAS
No
Molecular Formula
C5H2FN3
Molecular Weight
123.090000
Exact Mass
123.023275
SMILES
C1=CC(=NN=C1C#N)F
InChI
InChI=1S/C5H2FN3/c6-5-2-1-4(3-7)8-9-5/h1-2H
InChIKey
NTDISTIQLNPEDF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
H-bond acceptors
3
Molar refractivity
26.71
TPSA
49.57

LogP / Solubility

WLOGP
0.49
MLOGP
0.42
XLogP3
0.3
Consensus LogP
0.4
Log S (ESOL)
-1.4
Class (ESOL)
Soluble
Log S (Ali)
-0.92
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.86
Class (SILICOS-IT)
Very 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)
-3.12

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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