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

• ChemBase ID: 237589
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: c1(C(=O)CC2NCCC2)occc1.Cl
• Canonical SMILES: O=C(c1ccco1)CC1CCCN1.Cl
• InChI: InChI=1S/C10H13NO2.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: MVKQSXIOAFPFFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22375238
• PubChem SID: 164293499
• PubChem CID: 71755959

CALCULATED PROPERTIES

• Polar Surface Area: 42.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.281046
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4286466
• LogD (pH = 7.4): -1.9521433
• Log P: 0.8021678
• Molar Refractivity: 48.8966 cm^3
• Polarizability: 19.103102 Å^3

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.087

Product Information

• Purity: 95%