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CAS 27349-80-0 3-Pyridazineacetonitrile molecular structure lightbox
CAS RN: 27349-80-0

3-Pyridazineacetonitrile

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4 package records0 with current stock1 grade group
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Batchno.20250427 100mg Out of stock Inquiry
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  • Product code: starshine_CAS27349-80-0
  • Purity/Analytical Methods: >99.0%
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27349-80-0 / 2-pyridazin-3-ylacetonitrile

Standard CAS: 27349-80-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
27349-80-0
Multi CAS
No
Molecular Formula
C6H5N3
Molecular Weight
119.120000
Exact Mass
119.048347
InChI
InChI=1S/C6H5N3/c7-4-3-6-2-1-5-8-9-6/h1-2,5H,3H2
InChIKey
SPJOPCDICFIYGR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
31.35
TPSA
49.57

LogP / Solubility

WLOGP
0.54
MLOGP
0.47
XLogP3
-0.5
Consensus LogP
0.17
Log S (ESOL)
-1.35
Class (ESOL)
Soluble
Log S (Ali)
-0.93
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1
Class (SILICOS-IT)
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)
-3.06

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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