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

• ChemBase ID: 237641
• Molecular Formular: C12H18ClNO2
• Molecular Mass: 243.72982
• Monoisotopic Mass: 243.1026065
• SMILES: c1(C(=O)CC2NCCCCC2)occc1.Cl
• Canonical SMILES: O=C(c1ccco1)CC1CCCCCN1.Cl
• InChI: InChI=1S/C12H17NO2.ClH/c14-11(12-6-4-8-15-12)9-10-5-2-1-3-7-13-10;/h4,6,8,10,13H,1-3,5,7,9H2;1H
• InChIKey: CDUXAOKGAOSLDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22375242
• PubChem SID: 164293551
• PubChem CID: 71755971

CALCULATED PROPERTIES

• Acid pKa: 14.296059
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5053864
• LogD (pH = 7.4): -0.5641226
• Log P: 1.6913052
• Molar Refractivity: 58.0986 cm^3
• Polarizability: 22.780941 Å^3
• Polar Surface Area: 42.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 2.205

Product Information

• Purity: 95%