1-ethyl-1,2,3,6-tetrahydropyridine

• ChemBase ID: 108826
• Molecular Formular: C7H13N
• Molecular Mass: 111.18482
• Monoisotopic Mass: 111.10479942
• SMILES: CCN1CCC=CC1
• Canonical SMILES: CCN1CCC=CC1
• InChI: InChI=1S/C7H13N/c1-2-8-6-4-3-5-7-8/h3-4H,2,5-7H2,1H3
• InChIKey: RQCAAFRALKAXRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: 1-ethyl-3,6-dihydro-2H-pyridine
• Synonyms: N-ETHYL-1,2,5,6-TETRAHYDROPYRIDINE

Database IDs

• CAS Number: 6972-40-3
• PubChem SID: 162094628
• PubChem CID: 247451

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.2066216
• LogD (pH = 7.4): -0.9632842
• Log P: 1.1913294
• Molar Refractivity: 37.8413 cm^3
• Polarizability: 14.213848 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05208884

MP Biomedicals Rare Chemical collection