5-(pyridin-4-yl)-1,3,4-oxadiazole-2-thiol

• ChemBase ID: 57733
• Molecular Formular: C7H5N3OS
• Molecular Mass: 179.1991
• Monoisotopic Mass: 179.0153328
• SMILES: o1c(nnc1S)c1ccncc1
• Canonical SMILES: Sc1nnc(o1)c1ccncc1
• InChI: InChI=1S/C7H5N3OS/c12-7-10-9-6(11-7)5-1-3-8-4-2-5/h1-4H,(H,10,12)
• InChIKey: TXCXZVFDWQYTIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyridin-4-yl)-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-(pyridin-4-yl)-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-(4-Pyridyl)-1,3,4-oxadiazole-2-thiol; 5-Pyridin-4-yl-[1,3,4]oxadiazole-2-thiol; 5-Pyridin-4-yl-1,3,4-oxadiazole-2-thiol; 5-(pyridin-4-yl)-1,3,4-oxadiazole-2-thiol; 5-(4-吡啶基)-1,3,4-噁二唑-2-硫醇; 5-(4-吡啶基)-1,3,4-氧杂二唑-2-硫醇

Database IDs

• CAS Number: 15264-63-8
• MDL Number: MFCD00215200
• PubChem SID: 24867461; 162062496
• PubChem CID: 774383

CALCULATED PROPERTIES

• Acid pKa: 6.790489
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5179853
• LogD (pH = 7.4): -0.10407907
• Log P: 0.53924054
• Molar Refractivity: 57.4114 cm^3
• Polarizability: 17.917366 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 262-264°C; 270-275 °C(lit.)
• Partition Coefficient: 2.153

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C7H5N3OS

DETAILS

Sigma Aldrich - 438561

Packaging
1 g in glass bottle