6-(thiophen-2-yl)pyrimidin-4-ol

• ChemBase ID: 114319
• Molecular Formular: C8H6N2OS
• Molecular Mass: 178.21104
• Monoisotopic Mass: 178.02008382
• SMILES: c1c(c2sccc2)ncnc1O
• Canonical SMILES: Oc1ncnc(c1)c1cccs1
• InChI: InChI=1S/C8H6N2OS/c11-8-4-6(9-5-10-8)7-2-1-3-12-7/h1-5H,(H,9,10,11)
• InChIKey: BDPBCAUQPGNSHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(thiophen-2-yl)pyrimidin-4-ol
• IUPAC Traditional name: 6-(thiophen-2-yl)pyrimidin-4-ol
• Synonyms: 6-(2-thienyl)pyrimidin-4-ol

Database IDs

• MDL Number: MFCD12032888
• PubChem SID: 162099577
• PubChem CID: 33676388

CALCULATED PROPERTIES

• Acid pKa: 12.100247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1508508
• LogD (pH = 7.4): 2.150843
• Log P: 2.1508515
• Molar Refractivity: 46.6708 cm^3
• Polarizability: 18.759098 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.765

Product Information

• Purity: 95+%