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112193-83-6

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Basic Information
CAS No.: 112193-83-6
Name: 1-Benzyl-1,4,7,10-tetraazacyclododecane
Article Data: 20
Molecular Structure:
Molecular Structure of 112193-83-6 (1-Benzyl-1,4,7,10-tetraazacyclododecane)
Formula: C15H26N4
Molecular Weight: 262.398
Synonyms: N-Benzyl-1,4,7,10-tetraazacyclododecane;
Density: 0.971 g/cm3
Melting Point: 84-86 °C
Boiling Point: 412.225 °C at 760 mmHg
Flash Point: 218.947 °C
Solubility: Soluble in water.
Appearance: white powder
PSA: 39.33000
LogP: 1.19530
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Specification

The 1,4,7,10-Tetraazacyclododecane, 1-(phenylmethyl)-, with the CAS registry number 112193-83-6, is also known as N-Benzyl-1,4,7,10-tetraazacyclododecane. It belongs to the product category of Organic Amine. This chemical's molecular formula is C15H26N4 and molecular weight is 262.39. What's more, its systematic name is 1-benzyl-1,4,7,10-tetraazacyclododecane. It is stable at common pressure and temperature, and it should be sealed and stored in a cool and dry place. Moreover, it should be protected from oxides, water and moisture.

Physical properties of 1,4,7,10-Tetraazacyclododecane, 1-(phenylmethyl)- are: (1)ACD/LogP: -0.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4; (4)ACD/LogD (pH 7.4): -4; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 39.33 Å2; (13)Index of Refraction: 1.501; (14)Molar Refractivity: 79.671 cm3; (15)Molar Volume: 270.347 cm3; (16)Polarizability: 31.584×10-24cm3; (17)Surface Tension: 32.576 dyne/cm; (18)Density: 0.971 g/cm3; (19)Flash Point: 218.947 °C; (20)Enthalpy of Vaporization: 66.482 kJ/mol; (21)Boiling Point: 412.225 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N1CCNCCN(CCNCC1)Cc2ccccc2
(2)Std. InChI: InChI=1S/C15H26N4/c1-2-4-15(5-3-1)14-19-12-10-17-8-6-16-7-9-18-11-13-19/h1-5,16-18H,6-14H2
(3)Std. InChIKey: FURLCQRFFWBENR-UHFFFAOYSA-N