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690632-05-4

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Basic Information
CAS No.: 690632-05-4
Name: TERT-BUTYL 6-BROMO-4-OXO-3,4-DIHYDRO-1'H-SPIRO[1,3-BENZOXAZINE-2,4'-PIPERIDINE]-1'-CARBOXYLATE
Article Data: 2
Molecular Structure:
Molecular Structure of 690632-05-4 (TERT-BUTYL 6-BROMO-4-OXO-3,4-DIHYDRO-1'H-SPIRO[1,3-BENZOXAZINE-2,4'-PIPERIDINE]-1'-CARBOXYLATE)
Formula: C17H21BrN2O4
Molecular Weight: 397.269
Synonyms: 6-BROMOSPIRO[1,3-BENZOXAZINE-2,4-PIPERIDINE]-4(3H)-ONE, N-BOC PROTECTED;TERT-BUTYL 6-BROMO-4-OXO-3,4-DIHYDRO-1H-SPIRO[1,3-BENZOXAZINE-2,4-PIPERIDINE]-1-CARBOXYLATE;6-Bromospiro[1,3-benzoxazine-2,4-piperidine]-4(3H)-one, N-BOC protected 95%;tert-Butyl 6-bromo-3,4-dihydro-4-oxo-1H-spiro[1,3-benzoxazine-2,4-piperidine]-1-carboxylate;tert-Butyl 6-broMo-4-oxo-3,4-dihydrospiro[benzo[e][1,3]oxazine-2,4-piperidine]-1-carboxylate
Density: 1.49 g/cm3
Melting Point: 226 °C
Boiling Point: 571.5 °C at 760 mmHg
Flash Point: 299.4 °C
Hazard Symbols: CorrosiveC
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Specification

This chemical is called Spiro[2H-1,3-benzoxazine-2,4'-piperidine]-1'-carboxylicacid, 6-bromo-3,4-dihydro-4-oxo-, 1,1-dimethylethyl ester, and its systematic name is tert-butyl 6-bromo-4-oxo-3,4-dihydro-1'H-spiro[1,3-benzoxazine-2,4'-piperidine]-1'-carboxylate. With the molecular formula of C17H21BrN2O4, its molecular weight is 397.26. The CAS registry number of this chemical is 690632-05-4.

Other characteristics of the Spiro[2H-1,3-benzoxazine-2,4'-piperidine]-1'-carboxylicacid, 6-bromo-3,4-dihydro-4-oxo-, 1,1-dimethylethyl ester can be summarised as followings: (1)ACD/LogP: 2.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.87; (4)ACD/LogD (pH 7.4): 2.87; (5)ACD/BCF (pH 5.5): 89.27; (6)ACD/BCF (pH 7.4): 89.27; (7)ACD/KOC (pH 5.5): 866.81; (8)ACD/KOC (pH 7.4): 866.81; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 59.08 Å2; (13)Index of Refraction: 1.612; (14)Molar Refractivity: 92.58 cm3; (15)Molar Volume: 266.3 cm3; (16)Polarizability: 36.7×10-24cm3; (17)Surface Tension: 57.3 dyne/cm; (18)Density: 1.49 g/cm3; (19)Flash Point: 299.4 °C; (20)Enthalpy of Vaporization: 85.69 kJ/mol; (21)Boiling Point: 571.5 °C at 760 mmHg; (22)Vapour Pressure: 4.52E-13 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: O=C(OC(C)(C)C)N3CCC2(Oc1ccc(Br)cc1C(=O)N2)CC3
2.InChI: InChI=1/C17H21BrN2O4/c1-16(2,3)24-15(22)20-8-6-17(7-9-20)19-14(21)12-10-11(18)4-5-13(12)23-17/h4-5,10H,6-9H2,1-3H3,(H,19,21)
3.InChIKey: FKBBJWUNJKLMBK-UHFFFAOYAZ