CAS RN: 1044-49-1
2,5-BIS(4-NITROPHENYL)-1,3,4-OXADIAZOLE
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251211 | 1g | In stock | Inquiry |
- Product code: starshine_CAS1044-49-1
- Purity/Analytical Methods: >99.0%
1044-49-1 / 2,5-bis(4-nitrophenyl)-1,3,4-oxadiazole
2,5-Bis(4-nitrophenyl)-1,3,4-oxadiazole | 2,5-BIS-(4-NITRO-PHENYL)-(1,3,4)OXADIAZOLE | RefChem:444144
Basic Information
CAS
1044-49-1
Multi CAS
No
Molecular Formula
C14H8N4O5
Molecular Weight
312.240000
Exact Mass
312.049469
SMILES
C1=CC(=CC=C1C2=NN=C(O2)C3=CC=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C14H8N4O5/c19-17(20)11-5-1-9(2-6-11)13-15-16-14(23-13)10-3-7-12(8-4-10)18(21)22/h1-8H
InChIKey
NXVIYWNQRSLRGX-UHFFFAOYSA-N
Synonyms
2,5-Bis(4-nitrophenyl)-1,3,4-oxadiazole
2,5-BIS-(4-NITRO-PHENYL)-(1,3,4)OXADIAZOLE
RefChem:444144
678-069-7
bis(4-nitrophenyl)-1,3,4-oxadiazole
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
17
Rotatable bonds
4
H-bond acceptors
7
Molar refractivity
78.48
TPSA
125.2
LogP / Solubility
WLOGP
3.22
MLOGP
2.85
XLogP3
2.7
Consensus LogP
2.92
Log S (ESOL)
-4.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.45
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.84
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (97.4%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (97.4%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (97.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (97.4%): 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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