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CAS 15420-02-7 2,5-BIS(4-PYRIDYL)-1,3,4-OXADIAZOLE molecular structure lightbox
CAS RN: 15420-02-7

2,5-BIS(4-PYRIDYL)-1,3,4-OXADIAZOLE

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6 package records6 with current stock2 grade groups
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  • Product code: LINB887191
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15420-02-7 / 2,5-dipyridin-4-yl-1,3,4-oxadiazole

Standard CAS: 15420-02-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
15420-02-7
Multi CAS
No
Molecular Formula
C12H8N4O
Molecular Weight
224.220000
Exact Mass
224.069811
SMILES
C1=CN=CC=C1C2=NN=C(O2)C3=CC=NC=C3
InChI
InChI=1S/C12H8N4O/c1-5-13-6-2-9(1)11-15-16-12(17-11)10-3-7-14-8-4-10/h1-8H
InChIKey
FFGFSQOCKQVECP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
17
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
60.76
TPSA
64.7

LogP / Solubility

WLOGP
2.19
MLOGP
1.93
XLogP3
0.9
Consensus LogP
1.67
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.98
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
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.53

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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