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

• ChemBase ID: 58729
• Molecular Formular: C9H15N
• Molecular Mass: 137.2221
• Monoisotopic Mass: 137.12044949
• SMILES: C1=CC[C@@H](N[C@H]1C)CC=C
• Canonical SMILES: C[C@@H]1N[C@@H](CC=C)CC=C1
• InChI: InChI=1S/C9H15N/c1-3-5-9-7-4-6-8(2)10-9/h3-4,6,8-10H,1,5,7H2,2H3/t8-,9-/m0/s1
• InChIKey: PSNCFOFVFFJWLI-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 175478-18-9
• MDL Number: MFCD08690364
• PubChem SID: 162063492
• PubChem CID: 7258814

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2767129
• LogD (pH = 7.4): -0.66329175
• Log P: 1.9477266
• Molar Refractivity: 45.8047 cm^3
• Polarizability: 17.67784 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false