[5-(1,3,4-thiadiazol-2-yl)pyridin-3-yl]methanol

• ChemBase ID: 797681
• Molecular Formular: C8H7N3OS
• Molecular Mass: 193.22568
• Monoisotopic Mass: 193.03098286
• SMILES: C(O)c1cncc(c1)c1scnn1
• Canonical SMILES: OCc1cncc(c1)c1nncs1
• InChI: InChI=1S/C8H7N3OS/c12-4-6-1-7(3-9-2-6)8-11-10-5-13-8/h1-3,5,12H,4H2
• InChIKey: AGZSURYMZFVYPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(1,3,4-thiadiazol-2-yl)pyridin-3-yl]methanol
• IUPAC Traditional name: [5-(1,3,4-thiadiazol-2-yl)pyridin-3-yl]methanol
• Synonyms: (5-(1,3,4-Thiadiazol-2-yl)pyridin-3-yl)Methanol

Database IDs

• CAS Number: 1346687-63-5

CALCULATED PROPERTIES

• Acid pKa: 14.51251
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.21570623
• LogD (pH = 7.4): -0.2120075
• Log P: -0.21196005
• Molar Refractivity: 61.1498 cm^3
• Polarizability: 19.110357 Å^3
• Polar Surface Area: 58.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%