4-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]piperidine hydrochloride

• ChemBase ID: 260161
• Molecular Formular: C15H22ClNO2
• Molecular Mass: 283.79368
• Monoisotopic Mass: 283.13390663
• SMILES: c12OC(Cc2cccc1OC1CCNCC1)(C)C.Cl
• Canonical SMILES: CC1(C)Cc2c(O1)c(ccc2)OC1CCNCC1.Cl
• InChI: InChI=1S/C15H21NO2.ClH/c1-15(2)10-11-4-3-5-13(14(11)18-15)17-12-6-8-16-9-7-12;/h3-5,12,16H,6-10H2,1-2H3;1H
• InChIKey: XENANFPMWVCVTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]piperidine hydrochloride
• IUPAC Traditional name: 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]piperidine hydrochloride
• Synonyms: 4-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]piperidine hydrochloride

Database IDs

• MDL Number: MFCD12197354
• PubChem SID: 164316071
• PubChem CID: 45791511

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1686969
• LogD (pH = 7.4): -0.32437724
• Log P: 2.0387018
• Molar Refractivity: 71.5074 cm^3
• Polarizability: 28.246767 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 2.935

Product Information

• Purity: 95%