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CAS 113118-47-1 1,3,4-Oxadiazol-2(3H)-one, 5-(4-aminophenyl)- molecular structure lightbox
CAS RN: 113118-47-1

1,3,4-Oxadiazol-2(3H)-one, 5-(4-aminophenyl)-

  • Product code: SSC-013303
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 113118-47-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

113118-47-1 / 5-(4-aminophenyl)-3H-1,3,4-oxadiazol-2-one

5-(4-aminophenyl)-1,3,4-oxadiazol-2-ol | DTXSID20299454 | RefChem:299788

Standard CAS: 113118-47-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
113118-47-1
Multi CAS
Yes
Molecular Formula
C8H7N3O2
Molecular Weight
177.160000
Exact Mass
177.053826
SMILES
C1=CC(=CC=C1C2=NNC(=O)O2)N
InChI
InChI=1S/C8H7N3O2/c9-6-3-1-5(2-4-6)7-10-11-8(12)13-7/h1-4H,9H2,(H,11,12)
InChIKey
XYEUOVMKEQAHOS-UHFFFAOYSA-N
Synonyms
5-(4-aminophenyl)-1,3,4-oxadiazol-2-ol DTXSID20299454 RefChem:299788 DTXCID70250590 820-707-5

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
46.97
TPSA
84.91

LogP / Solubility

WLOGP
0.61
MLOGP
0.54
XLogP3
0.7
Consensus LogP
0.62
Log S (ESOL)
-1.88
Class (ESOL)
Soluble
Log S (Ali)
-1.45
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.44
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.37

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
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]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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