3-{thieno[3,2-b]pyridin-6-yl}propan-1-ol

• ChemBase ID: 275180
• Molecular Formular: C10H11NOS
• Molecular Mass: 193.26544
• Monoisotopic Mass: 193.05613498
• SMILES: n1c2c(scc2)cc(c1)CCCO
• Canonical SMILES: OCCCc1cnc2c(c1)scc2
• InChI: InChI=1S/C10H11NOS/c12-4-1-2-8-6-10-9(11-7-8)3-5-13-10/h3,5-7,12H,1-2,4H2
• InChIKey: CTFOYLLHMLYRQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{thieno[3,2-b]pyridin-6-yl}propan-1-ol
• IUPAC Traditional name: 3-{thieno[3,2-b]pyridin-6-yl}propan-1-ol
• Synonyms: 3-{thieno[3,2-b]pyridin-6-yl}propan-1-ol

Database IDs

• MDL Number: MFCD18839105
• PubChem SID: 164331090
• PubChem CID: 54593558

CALCULATED PROPERTIES

• Acid pKa: 15.963307
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9759679
• LogD (pH = 7.4): 1.9832351
• Log P: 1.9833286
• Molar Refractivity: 53.0411 cm^3
• Polarizability: 21.663597 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.601

Product Information

• Purity: 95%