2-(pyrrolidin-2-yl)-1-(thiophen-2-yl)ethan-1-one hydrochloride

• ChemBase ID: 235522
• Molecular Formular: C10H14ClNOS
• Molecular Mass: 231.74226
• Monoisotopic Mass: 231.04846275
• SMILES: c1(C(=O)CC2NCCC2)sccc1.Cl
• Canonical SMILES: O=C(c1cccs1)CC1CCCN1.Cl
• InChI: InChI=1S/C10H13NOS.ClH/c12-9(10-4-2-6-13-10)7-8-3-1-5-11-8;/h2,4,6,8,11H,1,3,5,7H2;1H
• InChIKey: YZIFENKIBYVSJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-2-yl)-1-(thiophen-2-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-(pyrrolidin-2-yl)-1-(thiophen-2-yl)ethanone hydrochloride
• Synonyms: 2-(pyrrolidin-2-yl)-1-(thiophen-2-yl)ethan-1-one hydrochloride

Database IDs

• MDL Number: MFCD22196405
• PubChem SID: 164291432
• PubChem CID: 71755529

CALCULATED PROPERTIES

• Acid pKa: 14.869655
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5769997
• LogD (pH = 7.4): -1.1264335
• Log P: 1.6548026
• Molar Refractivity: 53.3956 cm^3
• Polarizability: 20.895527 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 1.687

Product Information

• Purity: 95%