5-(4-aminophenyl)-1,3,4-oxadiazole-2-thiol

• ChemBase ID: 141071
• Molecular Formular: C8H7N3OS
• Molecular Mass: 193.22568
• Monoisotopic Mass: 193.03098286
• SMILES: c1cc(ccc1c1nnc(o1)S)N
• Canonical SMILES: Nc1ccc(cc1)c1nnc(o1)S
• InChI: InChI=1S/C8H7N3OS/c9-6-3-1-5(2-4-6)7-10-11-8(13)12-7/h1-4H,9H2,(H,11,13)
• InChIKey: FIGMOSDEYMCQLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-aminophenyl)-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-(4-aminophenyl)-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-(4-Aminophenyl)-1,3,4-oxadiazol-2-thiol; 2-(4-Aminophenyl)-1,3,4-oxadiazole-5-thione; 5-(4-Aminophenyl)-1,3,4-oxadiazole-2(3H)-thione; 5-(4-Aminophenyl)-1,3,4-oxadiazole-2-thiol; 2-(4-氨基苯基)-1,3,4-噁二唑-5-硫酮; 5-(4-氨基苯基)-1,3,4-噁二唑-2(3H)-硫酮; 5-(4-氨基苯基)-1,3,4-噁二唑-2-硫醇

Database IDs

• CAS Number: 32058-82-5
• MDL Number: MFCD00806252
• PubChem SID: 162235306; 24885252
• PubChem CID: 716470

CALCULATED PROPERTIES

• Acid pKa: 7.211467
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9196188
• LogD (pH = 7.4): 0.5469764
• Log P: 0.92798704
• Molar Refractivity: 64.2687 cm^3
• Polarizability: 19.937029 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 °C (dec.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H7N3OS

DETAILS

Sigma Aldrich - 675024

Packaging
5 g in glass bottle