[4-methyl-2-(pyrazin-2-yl)-1,3-thiazol-5-yl]methanol

• ChemBase ID: 80704
• Molecular Formular: C9H9N3OS
• Molecular Mass: 207.25226
• Monoisotopic Mass: 207.04663292
• SMILES: n1c(c2nccnc2)sc(c1C)CO
• Canonical SMILES: OCc1sc(nc1C)c1cnccn1
• InChI: InChI=1S/C9H9N3OS/c1-6-8(5-13)14-9(12-6)7-4-10-2-3-11-7/h2-4,13H,5H2,1H3
• InChIKey: VBOIJMBXGUSRNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-methyl-2-(pyrazin-2-yl)-1,3-thiazol-5-yl]methanol
• IUPAC Traditional name: [4-methyl-2-(pyrazin-2-yl)-1,3-thiazol-5-yl]methanol
• Synonyms: [4-methyl-2-(2-pyrazinyl)-1,3-thiazol-5-yl]methanol

Database IDs

• CAS Number: 352018-94-1
• MDL Number: MFCD02682070
• PubChem SID: 162067824
• PubChem CID: 2776508

CALCULATED PROPERTIES

• Acid pKa: 14.000796
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.10376217
• LogD (pH = 7.4): 0.10377388
• Log P: 0.10377414
• Molar Refractivity: 62.8737 cm^3
• Polarizability: 20.847132 Å^3
• Polar Surface Area: 58.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true