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