5-benzoyl-1,2,3,4-tetrahydropyridine

• ChemBase ID: 253353
• Molecular Formular: C12H13NO
• Molecular Mass: 187.23772
• Monoisotopic Mass: 187.09971404
• SMILES: C1(=CNCCC1)C(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)C1=CNCCC1
• InChI: InChI=1S/C12H13NO/c14-12(10-5-2-1-3-6-10)11-7-4-8-13-9-11/h1-3,5-6,9,13H,4,7-8H2
• InChIKey: IDYMGCCCUQPQIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzoyl-1,2,3,4-tetrahydropyridine
• IUPAC Traditional name: 3-benzoyl-1,4,5,6-tetrahydropyridine
• Synonyms: phenyl(1,4,5,6-tetrahydropyridin-3-yl)methanone

Database IDs

• CAS Number: 42374-33-4
• MDL Number: MFCD02931673
• PubChem SID: 164309263
• PubChem CID: 16227775

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.691458
• LogD (pH = 7.4): 1.8561971
• Log P: 1.8587596
• Molar Refractivity: 56.7448 cm^3
• Polarizability: 21.602472 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 2.559

Product Information

• Purity: 95%