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400738-05-8

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Basic Information
CAS No.: 400738-05-8
Name: rac-Anabasamine
Molecular Structure:
Molecular Structure of 400738-05-8 (rac-Anabasamine)
Formula: C16H19N3
Molecular Weight: 253.34
Synonyms: 5-(1-Methylpiperidin-2-yl)-2,3'-bipyridine;5-(1-Methyl-2-piperidyl)-2,3'-bipyridine;Piperidine, 2-[2,3'-bipyridin]-5-yl-1-methyl-;1-Methyl-1,2,3,4,5,6-hexahydro-[2,3';6',3'']terpyridine;1-Methyl-1,2,3,4,5,6-hexahydro-[2,3';6',3'']terpyridine hydrochloride;Anabasamine;
Density: 1.085 g/cm3
Boiling Point: 391.3 °C at 760 mmHg
Flash Point: 190.5 °C
PSA: 29.02000
LogP: 3.23830
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Specification

The 2,3'-Bipyridine, 5-(1-methyl-2-piperidinyl)- with CAS registry number of 400738-05-8 is also known as 1-Methyl-1,2,3,4,5,6-hexahydro-[2,3';6',3'']terpyridine. The systematic name is 5-(1-Methylpiperidin-2-yl)-2,3'-bipyridine. In addition, the formula is C16H19N3 and the molecular weight is 253.34.

Physical properties about 2,3'-Bipyridine, 5-(1-methyl-2-piperidinyl)- are: (1)ACD/LogP: 1.87; (2)#H bond acceptors: 3; (3)#Freely Rotating Bonds: 2; (4)Index of Refraction: 1.569; (5)Molar Refractivity: 76.55 cm3; (6)Molar Volume: 233.4 cm3; (7)Surface Tension: 44.2 dyne/cm; (8)Density: 1.085 g/cm3; (9)Flash Point: 190.5 °C; (10)Enthalpy of Vaporization: 64.09 kJ/mol; (11)Boiling Point: 391.3 °C at 760 mmHg; (12)Vapour Pressure: 2.49E-06 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. SMILES: n1cccc(c1)c2ncc(cc2)C3N(C)CCCC3
2. InChI: InChI=1/C16H19N3/c1-19-10-3-2-6-16(19)14-7-8-15(18-12-14)13-5-4-9-17-11-13/h4-5,7-9,11-12,16H,2-3,6,10H2,1H3
3. InChIKey: TZRDBHMKTWECOV-UHFFFAOYAD
4. Std. InChI: InChI=1S/C16H19N3/c1-19-10-3-2-6-16(19)14-7-8-15(18-12-14)13-5-4-9-17-11-13/h4-5,7-9,11-12,16H,2-3,6,10H2,1H3
5. Std. InChIKey: TZRDBHMKTWECOV-UHFFFAOYSA-N