1-benzyl-1,2,3,6-tetrahydropyridine

• ChemBase ID: 63668
• Molecular Formular: C12H15N
• Molecular Mass: 173.2542
• Monoisotopic Mass: 173.12044949
• SMILES: C1C=CCCN1Cc1ccccc1
• Canonical SMILES: C1=CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C12H15N/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-5,7-8H,6,9-11H2
• InChIKey: SIRJFTFGHZXRRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: 1-benzyl-3,6-dihydro-2H-pyridine
• Synonyms: 1-Benzyl-1,2,3,6-tetrahydropyridine

Database IDs

• CAS Number: 40240-12-8
• MDL Number: MFCD11501660
• PubChem SID: 162029407
• PubChem CID: 6421573

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.61127687
• LogD (pH = 7.4): 1.0086122
• Log P: 2.5589945
• Molar Refractivity: 57.7053 cm^3
• Polarizability: 22.009008 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%