CAS No.454451-28-6,Boc-4-aminohexahydro-4h-azepine Suppliers

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Basic Information

Molecular Structure:
CAS No.:	454451-28-6
Name:	Boc-4-aminohexahydro-4h-azepine
Article Data:	3

Formula:	C₁₁H₂₂N₂O₂
Molecular Weight:	214.308
Synonyms:	Carbamic acid, (hexahydro-1h-azepin-4-yl)-, 1,1-dimethylethyl ester;4-(N-Boc-amino)-1h-azepine;Carbamic acid, (hexahydro-1H-azepin-4-yl)-, 1,1-dimethylethyl ester (9CI);B52040;
Density:	1.01 g/cm³
Boiling Point:	322.7 °C at 760 mmHg
Flash Point:	149 °C
PSA:	50.36000
LogP:	2.37290

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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