2-(pyrrolidin-2-yl)-1-(thiophen-2-yl)ethan-1-ol

• ChemBase ID: 235648
• Molecular Formular: C10H15NOS
• Molecular Mass: 197.2972
• Monoisotopic Mass: 197.08743511
• SMILES: c1(sccc1)C(CC1NCCC1)O
• Canonical SMILES: OC(c1cccs1)CC1CCCN1
• InChI: InChI=1S/C10H15NOS/c12-9(10-4-2-6-13-10)7-8-3-1-5-11-8/h2,4,6,8-9,11-12H,1,3,5,7H2
• InChIKey: YPDAPHZLNYDPBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-2-yl)-1-(thiophen-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-(pyrrolidin-2-yl)-1-(thiophen-2-yl)ethanol
• Synonyms: 2-(pyrrolidin-2-yl)-1-(thiophen-2-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD22196426
• PubChem SID: 164291558
• PubChem CID: 71755556

CALCULATED PROPERTIES

• Acid pKa: 14.006794
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8963071
• LogD (pH = 7.4): -1.5773721
• Log P: 1.3396653
• Molar Refractivity: 54.235 cm^3
• Polarizability: 21.44264 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 1.197

Product Information

• Purity: 95%