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1069473-59-1

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Basic Information
CAS No.: 1069473-59-1
Name: 2-(azepan-4-yl)-1,2,3,4-tetrahydroisoquinoline
Molecular Structure:
Molecular Structure of 1069473-59-1 (2-(azepan-4-yl)-1,2,3,4-tetrahydroisoquinoline)
Formula: C15H22N2
Molecular Weight: 230.35
Synonyms: 2-(azepan-4-yl)-1,2,3,4-tetrahydroisoquinoline;
Density: 1.041 g/cm3
Boiling Point: 352.2 °C at 760 mmHg
Flash Point: 142.6 °C
PSA: 15.27000
LogP: 2.45350
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Specification

The 2-(Hexahydro-1H-azepin-4-yl)-1,2,3,4-tetrahydroisoquinoline, with CAS registry number of 1069473-59-1, has the systematic name of 2-(azepan-4-yl)-3,4-dihydro-1H-isoquinoline. And its IUPAC name is the same one. Besides this, it is also named isoquinoline, 2-(hexahydro-1H-azepin-4-yl)-1,2,3,4-tetrahydro-.

Physical properties about this chemical are: (1)ACD/LogP: 2.54; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 15.27 Å2; (7)Index of Refraction: 1.555; (8)Molar Refractivity: 71.05 cm3; (9)Molar Volume: 221.2 cm3; (10)Polarizability: 28.16×10-24cm3; (11)Surface Tension: 39.9 dyne/cm; (12)Enthalpy of Vaporization: 59.7 kJ/mol; (13)Vapour Pressure: 3.89E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: c1ccc2CCN(Cc2c1)C3CCCNCC3
(2)InChI: InChI=1/C15H22N2/c1-2-5-14-12-17(11-8-13(14)4-1)15-6-3-9-16-10-7-15/h1-2,4-5,15-16H,3,6-12H2
(3)InChIKey: ACGIBMDROFXDFQ-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C15H22N2/c1-2-5-14-12-17(11-8-13(14)4-1)15-6-3-9-16-10-7-15/h1-2,4-5,15-16H,3,6-12H2
(5)Std. InChIKey: ACGIBMDROFXDFQ-UHFFFAOYSA-N