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494-04-2

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Basic Information
CAS No.: 494-04-2
Name: NICOTELLINE
Molecular Structure:
Molecular Structure of 494-04-2 (NICOTELLINE)
Formula: C15H11N3
Molecular Weight: 233.2679
Synonyms: Nicotelline(6CI);Nicotellin;
Density: 1.168 g/cm3
Melting Point: 147-149°C
Boiling Point: 416.8 °C at 760 mmHg
Flash Point: 190.9 °C
Appearance: Light Yellow Solid
PSA: 37.81000
LogP: 2.97270
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Specification

The CAS register number of 3,2':4',3''-Terpyridine is 494-04-2. It also can be called as Nicotelline and the IUPAC name about this chemical is 2,4-dipyridin-3-ylpyridine. The molecular formula about this chemical is C15H11N3 and the molecular weight is 233.2679.

Physical properties about 3,2':4',3''-Terpyridine are: (1)ACD/LogP: 2.15; (2)ACD/LogD (pH 5.5): 2.14; (3)ACD/LogD (pH 7.4): 2.15; (4)ACD/BCF (pH 5.5): 24.88; (5)ACD/BCF (pH 7.4): 25.28; (6)ACD/KOC (pH 5.5): 345.83; (7)ACD/KOC (pH 7.4): 351.3; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 38.67 Å2; (11)Index of Refraction: 1.615; (12)Molar Refractivity: 69.71 cm3; (13)Molar Volume: 199.6 cm3; (14)Polarizability: 27.63x10-24cm3; (15)Surface Tension: 52 dyne/cm; (16)Density: 1.168 g/cm3; (17)Flash Point: 190.9 °C; (18)Enthalpy of Vaporization: 64.41 kJ/mol; (19)Boiling Point: 416.8 °C at 760 mmHg; (20)Vapour Pressure: 9.02E-07 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: n3cc(c1nccc(c1)c2cccnc2)ccc3
(2)InChI: InChI=1/C15H11N3/c1-3-13(10-16-6-1)12-5-8-18-15(9-12)14-4-2-7-17-11-14/h1-11H
(3)InChIKey: OILSPHJMIPYURT-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C15H11N3/c1-3-13(10-16-6-1)12-5-8-18-15(9-12)14-4-2-7-17-11-14/h1-11H
(5)Std. InChIKey: OILSPHJMIPYURT-UHFFFAOYSA-N