3-(prop-2-yn-1-yloxy)piperidine hydrochloride

• ChemBase ID: 20825
• Molecular Formular: C8H14ClNO
• Molecular Mass: 175.65586
• Monoisotopic Mass: 175.07639175
• SMILES: C(#C)COC1CNCCC1.Cl
• Canonical SMILES: C#CCOC1CCCNC1.Cl
• InChI: InChI=1S/C8H13NO.ClH/c1-2-6-10-8-4-3-5-9-7-8;/h1,8-9H,3-7H2;1H
• InChIKey: YYXPUZALPBXJSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(prop-2-yn-1-yloxy)piperidine hydrochloride
• IUPAC Traditional name: 3-(prop-2-yn-1-yloxy)piperidine hydrochloride
• Synonyms: 3-(2-Propynyloxy)piperidine hydrochloride

Database IDs

• MDL Number: MFCD11845769
• PubChem SID: 160984132
• PubChem CID: 46735647

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7364204
• LogD (pH = 7.4): -1.7465587
• Log P: 0.45379362
• Molar Refractivity: 40.5283 cm^3
• Polarizability: 15.856076 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false