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

• ChemBase ID: 80503
• Molecular Formular: C10H9NOS
• Molecular Mass: 191.24956
• Monoisotopic Mass: 191.04048491
• SMILES: s1c(ccc1CO)c1ccccn1
• Canonical SMILES: OCc1ccc(s1)c1ccccn1
• InChI: InChI=1S/C10H9NOS/c12-7-8-4-5-10(13-8)9-3-1-2-6-11-9/h1-6,12H,7H2
• InChIKey: NDGGWUSDQZLQCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(pyridin-2-yl)thiophen-2-yl]methanol
• IUPAC Traditional name: [5-(pyridin-2-yl)thiophen-2-yl]methanol
• Synonyms: [5-(Pyridin-2-yl)thien-2-yl]methanol; 2-(Hydroxymethyl)-5-(pyridin-2-yl)thiophene

Database IDs

• CAS Number: 197899-76-6
• MDL Number: MFCD02677743
• PubChem SID: 162067623
• PubChem CID: 2776202

CALCULATED PROPERTIES

• Acid pKa: 14.333372
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9281628
• LogD (pH = 7.4): 1.9308523
• Log P: 1.9308867
• Molar Refractivity: 52.1552 cm^3
• Polarizability: 21.50747 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-87°C

Safety Information

• Storage Warning: Irritant