(2S,6S)-6-butyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase ID: 306476
• Molecular Formular: C12H21N
• Molecular Mass: 179.30184
• Monoisotopic Mass: 179.16739968
• SMILES: N1[C@H](C=CC[C@@H]1CC=C)CCCC
• Canonical SMILES: CCCC[C@H]1C=CC[C@@H](N1)CC=C
• InChI: InChI=1S/C12H21N/c1-3-5-8-12-10-6-9-11(13-12)7-4-2/h4,6,10-13H,2-3,5,7-9H2,1H3/t11-,12-/m0/s1
• InChIKey: ZNHVJAGXCZMYOE-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,6S)-6-butyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: (2S,6S)-2-butyl-6-(prop-2-en-1-yl)-1,2,5,6-tetrahydropyridine
• Synonyms: rac-(2S,6S)-2-allyl-6-butyl-1,2,3,6-tetrahydropyridine

Database IDs

• CAS Number: 175478-19-0
• MDL Number: MFCD00456362

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.13043292
• LogD (pH = 7.4): 0.6517926
• Log P: 3.3593862
• Molar Refractivity: 59.5307 cm^3
• Polarizability: 23.218906 Å^3
• Polar Surface Area: 12.03 Å^2