2-(oxan-4-yl)pyrrolidine hydrochloride

• ChemBase ID: 247494
• Molecular Formular: C9H18ClNO
• Molecular Mass: 191.69832
• Monoisotopic Mass: 191.10769188
• SMILES: N1C(C2CCOCC2)CCC1.Cl
• Canonical SMILES: O1CCC(CC1)C1CCCN1.Cl
• InChI: InChI=1S/C9H17NO.ClH/c1-2-9(10-5-1)8-3-6-11-7-4-8;/h8-10H,1-7H2;1H
• InChIKey: VPXLDMDJYDOPQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxan-4-yl)pyrrolidine hydrochloride
• IUPAC Traditional name: 2-(oxan-4-yl)pyrrolidine hydrochloride
• Synonyms: 2-(oxan-4-yl)pyrrolidine hydrochloride

Database IDs

• PubChem SID: 164303404
• PubChem CID: 71758237

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5470142
• LogD (pH = 7.4): -2.5070283
• Log P: 0.6944729
• Molar Refractivity: 45.1981 cm^3
• Polarizability: 18.067194 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 0.527

Product Information

• Purity: 95%