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Boc-4-aminohexahydro-4h-azepine

  • Name Boc-4-aminohexahydro-4h-azepine
  • EINECSN/A
  • CAS No. 454451-28-6
  • Density1.01 g/cm3
  • PSA50.36000
  • LogP2.37290
  • SolubilityN/A
  • Melting PointN/A
  • FormulaC11H22N2O2
  • Boiling Point322.7 °C at 760 mmHg
  • Molecular Weight214.308
  • Flash Point149 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 454451-28-6 (Boc-4-aminohexahydro-4h-azepine)
  • Hazard SymbolsN/A
  • SynonymsN/A
  • Article Data3

Boc-4-aminohexahydro-4h-azepine Specification

The Boc-4-aminohexahydro-4h-azepine, with the CAS registry number 454451-28-6, is also known as carbamic acid, N-(hexahydro-1H-azepin-4-yl)-, 1,1-dimethylethyl ester. Its molecular formula is C11H22N2O2 and its product category is N-BOC. Additionally, it has the IUPAC name tert-butyl N-(azepan-4-yl)carbamate.

Other characteristics of the Boc-4-aminohexahydro-4h-azepine can be summarised as followings: (1)ACD/BCF (pH 5.5): 1; (2)ACD/BCF (pH 7.4): 1; (3)ACD/KOC (pH 5.5): 1; (4)ACD/KOC (pH 7.4): 1; (5)#H bond acceptors: 4; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 3; (8)Polar Surface Area: 32.78 Å2; (9)Index of Refraction: 1.479; (10)Molar Refractivity: 60.07 cm3; (11)Molar Volume: 211.5 cm3; (12)Polarizability: 23.81×10-24cm3; (13)Surface Tension: 35.7 dyne/cm; (14)Density: 1.01 g/cm3; (15)Flash Point: 149 °C; (16)Enthalpy of Vaporization: 56.46 kJ/mol; (17)Boiling Point: 322.7 °C at 760 mmHg; (18)Vapour Pressure: 0.000275 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: O=C(OC(C)(C)C)NC1CCCNCC1
2.InChI: InChI=1/C11H22N2O2/c1-11(2,3)15-10(14)13-9-5-4-7-12-8-6-9/h9,12H,4-8H2,1-3H3,(H,13,14)
3.InChIKey: MIYUNZAWHSSBPU-UHFFFAOYAW

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