[2-(thiophen-2-yl)pyrimidin-5-yl]methanol

• ChemBase ID: 77478
• Molecular Formular: C9H8N2OS
• Molecular Mass: 192.23762
• Monoisotopic Mass: 192.03573389
• SMILES: n1c(ncc(c1)CO)c1cccs1
• Canonical SMILES: OCc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C9H8N2OS/c12-6-7-4-10-9(11-5-7)8-2-1-3-13-8/h1-5,12H,6H2
• InChIKey: VPBKFPNQGGDRPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(thiophen-2-yl)pyrimidin-5-yl]methanol
• IUPAC Traditional name: [2-(thiophen-2-yl)pyrimidin-5-yl]methanol
• Synonyms: 5-(Hydroxymethyl)-2-(thien-2-yl)pyrimidine; 2-[5-(Hydroxymethyl)pyrimidin-2-yl]thiophene; [2-(Thien-2-yl)pyrimidin-5-yl]methanol 97%; (2-thien-2-ylpyrimidin-5-yl)methanol

Database IDs

• CAS Number: 921939-13-1
• MDL Number: MFCD09863233
• PubChem SID: 162042350
• PubChem CID: 24229731

CALCULATED PROPERTIES

• Acid pKa: 14.365553
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.276859
• LogD (pH = 7.4): 1.2768614
• Log P: 1.2768614
• Molar Refractivity: 61.8392 cm^3
• Polarizability: 19.945675 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115.5-118°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%