4-Pyridinecarboxylicacid, 1,2,3,6-tetrahydro-1-(phenylmethyl)- (79858-48-3)

The 1-Benzyl-1,2,3,6-tetrahydropyridine-4-carboxylic acid, with the CAS registry number 79858-48-3, is also known as 1,2,3,6-Tetrahydro-1-(phenylmethyl)-4-pyridinecarboxylic acid. This chemical's molecular formula is C₁₃H₁₅NO₂ and formula weight is 217.26. What's more, its systematic name is called 1-Benzyl-1,2,3,6-tetrahydropyridine-4-carboxylic acid.

Physical properties about this chemical are: (1)ACD/LogP: 2.19; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1.26; (6)ACD/KOC (pH 7.4): 1.03; (7)#H bond acceptors: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 40.54 Å²; (11)Index of Refraction: 1.601; (12)Molar Refractivity: 61.49 cm³; (13)Molar Volume: 179.3 cm³; (14)Surface Tension: 54.3 dyne/cm; (15)Density: 1.211 g/cm³; (16)Flash Point: 180.3 °C; (17)Melting Point: 274-277 °C; (18)Enthalpy of Vaporization: 65.61 kJ/mol; (19)Boiling Point: 374.5 °C at 760 mmHg; (20)Vapour Pressure: 2.84E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: OC(=O)C\2=C\CN(Cc1ccccc1)CC/2
(2)InChI: InChI=1/C13H15NO2/c15-13(16)12-6-8-14(9-7-12)10-11-4-2-1-3-5-11/h1-6H,7-10H2,(H,15,16)
(3)InChIKey: OPFAYLIVQXUGBL-UHFFFAOYAE