3-ethynylpiperidine hydrochloride

• ChemBase ID: 287818
• Molecular Formular: C7H12ClN
• Molecular Mass: 145.62988
• Monoisotopic Mass: 145.06582707
• SMILES: Cl.C#CC1CCCNC1
• Canonical SMILES: C#CC1CCCNC1.Cl
• InChI: InChI=1S/C7H11N.ClH/c1-2-7-4-3-5-8-6-7;/h1,7-8H,3-6H2;1H
• InChIKey: DOVRPBHQYGSJIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethynylpiperidine hydrochloride
• IUPAC Traditional name: 3-ethynylpiperidine hydrochloride
• Synonyms: 3-Ethynylpiperidine hydrochloride

Database IDs

• CAS Number: 794533-54-3; 959918-19-5
• MDL Number: MFCD12546352
• PubChem SID: 180673349
• PubChem CID: 53401123

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.5570815
• LogD (pH = 7.4): -1.8257511
• Log P: 0.6598744
• Molar Refractivity: 34.3696 cm^3
• Polarizability: 13.338735 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%