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98626-45-0

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Basic Information
CAS No.: 98626-45-0
Name: 3-Amino-2,3,4,5-tetrahydro-2-oxo-1H-1-benzazepine-1-acetic acid ter-butyl ester
Article Data: 1
Molecular Structure:
Molecular Structure of 98626-45-0 (3-Amino-2,3,4,5-tetrahydro-2-oxo-1H-1-benzazepine-1-acetic acid ter-butyl ester)
Formula: C16H22N2O3
Molecular Weight: 290.362
Synonyms: 1-[(tert-Butyloxycarbonyl)methyl]-3-amino-2,3,4,5-tetrahydro-1H-[1]benzazepin-2-one;3-Amino-2,3,4,5-tetrahydro-2-oxo-1H-1-benzazepine-1-acetic acid ter-butyl ester;
Density: 1.133 g/cm3
Melting Point: 107-109 °C
Boiling Point: 483.2 °C at 760 mmHg
Flash Point: 246 °C
PSA: 72.63000
LogP: 2.99350
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Specification

The 3-Amino-2,3,4,5-tetrahydro-2-oxo-1H-1-benzazepine-1-acetic acid ter-butyl ester with the CAS number 98626-45-0 is also called 1H-1-Benzazepine-1-aceticacid, 3-amino-2,3,4,5-tetrahydro-2-oxo-, 1,1-dimethylethyl ester. The systematic name is tert-butyl (3-amino-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)acetate. Its molecular formula is C16H22N2O3. This chemical is a kind of organics. It should be stored in dry and cool environment.

The properties of the 3-Amino-2,3,4,5-tetrahydro-2-oxo-1H-1-benzazepine-1-acetic acid ter-butyl ester are: (1)ACD/LogP: 2.44; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 5; (6)Polar Surface Area: 49.85Å2; (7)Index of Refraction: 1.535; (8)Molar Refractivity: 79.88 cm3; (9)Molar Volume: 256.2 cm3; (10)Polarizability: 31.66×10-24cm3; (11)Surface Tension: 42.4 dyne/cm; (12)Enthalpy of Vaporization: 74.82 kJ/mol; (13)Vapour Pressure: 1.71×10-9 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)CN2c1ccccc1CCC(C2=O)N
(2)InChI: InChI=1/C16H22N2O3/c1-16(2,3)21-14(19)10-18-13-7-5-4-6-11(13)8-9-12(17)15(18)20/h4-7,12H,8-10,17H2,1-3H3
(3)InChIKey: QTEDVVHLTMELTB-UHFFFAOYAX