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

• ChemBase ID: 101104
• Molecular Formular: C9H8N2OS
• Molecular Mass: 192.23762
• Monoisotopic Mass: 192.03573389
• SMILES: c1(nc(cs1)CO)c1cnccc1
• Canonical SMILES: OCc1csc(n1)c1cccnc1
• InChI: InChI=1S/C9H8N2OS/c12-5-8-6-13-9(11-8)7-2-1-3-10-4-7/h1-4,6,12H,5H2
• InChIKey: FDSDADPVFPJLAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(pyridin-3-yl)-1,3-thiazol-4-yl]methanol
• IUPAC Traditional name: [2-(pyridin-3-yl)-1,3-thiazol-4-yl]methanol
• Synonyms: (2-pyridin-3-yl-1,3-thiazol-4-yl)methanol

Database IDs

• CAS Number: 138745-99-0
• MDL Number: MFCD07368503
• PubChem SID: 162087022
• PubChem CID: 4961264

CALCULATED PROPERTIES

• Acid pKa: 13.900668
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.74132836
• LogD (pH = 7.4): 0.7531057
• Log P: 0.7532585
• Molar Refractivity: 60.5048 cm^3
• Polarizability: 19.946478 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%