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895525-73-2

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Basic Information
CAS No.: 895525-73-2
Name: Tert-Butyl6-bromo-4H-spiro[benzo[d][1,3]dioxine-2,4'-piperidine]-1'-carboxylate
Article Data: 2
Molecular Structure:
Molecular Structure of 895525-73-2 (Tert-Butyl6-bromo-4H-spiro[benzo[d][1,3]dioxine-2,4'-piperidine]-1'-carboxylate)
Formula: C17H22BrNO4
Molecular Weight: 384.27
Synonyms: Tert-Butyl6-bromo-4H-spiro[benzo[d][1,3]dioxine-2,4'-piperidine]-1'-carboxylate;Spiro[4H-1,3-benzodioxin-2,4'-piperidine]-1'-carboxylic acid, 6-bromo-, 1,1-dimethylethyl ester
Density: 1.434 g/cm3
Boiling Point: 474.441 °C at 760 mmHg
Flash Point: 240.734 °C
PSA: 48.00000
LogP: 4.02320
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Specification

The systematic name of this chemical is tert-butyl 6-bromospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carboxylate. With the CAS registry number 895525-73-2, it is also named as spiro[4H-1,3-benzodioxin-2,4'-piperidine]-1'-carboxylic acid, 6-bromo-, 1,1-dimethylethyl ester. And the formula of this product is C17H22BrNO4. In addition, it must be sealed in the container and avoid direct sunshine.

The other characteristics of tert-Butyl 6-bromo-1'H,4H-spiro[1,3-benzodioxine-2,4'-piperidine]-1'-carboxylate can be summarized as: (1)ACD/LogP: 4.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.667; (4)ACD/LogD (pH 7.4): 4.667; (5)ACD/BCF (pH 5.5): 2074.869; (6)ACD/BCF (pH 7.4): 2074.87; (7)ACD/KOC (pH 5.5): 8239.456; (8)ACD/KOC (pH 7.4): 8239.461; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.591; (13)Molar Refractivity: 90.555 cm3; (14)Molar Volume: 267.952 cm3; (15)Polarizability: 35.899×10-24 cm3; (16)Surface Tension: 52.061 dyne/cm; (17)Density: 1.434 g/cm3; (18)Flash Point: 240.734 °C; (19)Enthalpy of Vaporization: 73.777 kJ/mol; (20)Boiling Point: 474.441 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.

People can use the following data to convert to the molecule structure.
1. SMILES: CC(C)(C)OC(=O)N1CCC2(CC1)OCc3cc(ccc3O2)Br;
2. InChI: InChI=1/C17H22BrNO4/c1-16(2,3)23-15(20)19-8-6-17(7-9-19)21-11-12-10-13(18)4-5-14(12)22-17/h4-5,10H,6-9,11H2,1-3H3.