3-(2-Bromo-1-oxopropyl)-spiro[2H-1,3-benzoxazine-2,1'-cyclohexan]-4(3H)-one
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![3-(2-Bromo-1-oxopropyl)-spiro[2H-1,3-benzoxazine-2,1'-cyclohexan]-4(3H)-one structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220811/2521c5488c60442f8bb5863e4fc86d14.png "3-(2-Bromo-1-oxopropyl)-spiro[2H-1,3-benzoxazine-2,1'-cyclohexan]-4(3H)-one")
3-(2-Bromo-1-oxopropyl)-spiro[2H-1,3-benzoxazine-2,1'-cyclohexan]-4(3H)-one
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CAS No:
158299-05-9
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Formula:
C16H18BrNO3
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Chemical Name:
3-(2-Bromo-1-oxopropyl)-spiro[2H-1,3-benzoxazine-2,1'-cyclohexan]-4(3H)-one
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Synonyms:
3-(2-BROMO-1-OXOPROPYL)-SPIRO[2H-1,3-BENZOXAZINE-2,1'-CYCLOHEXAN]-4(3H)-ONE;BPSBC;BR-Comp;3-isobutyrylspiro[benzo[e][1,3]oxazine-2,1'-cyclohexan]-4(3H)-one;3-(2-Bromo-1-oxopropyl)-spiro[2H-1,3-benzoxazine-2,1'-cyclohexan]-4(3H)-ketone;3-(2-Bromo-1-oxoprop;3-(2-Bromo-1-oxopropyl)-spiro[2H-1,3-benzoxazine-2,1'-cyclohexan]-4(3H)-one (BPSBC);3-(2-broMopropionyl)spiro[2H-1,3-benzoxazine-2,1'-cyclohexane]-4(3H)-one
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CAS No:
3-(2-Bromo-1-oxopropyl)-spiro[2H-1,3-benzoxazine-2,1'-cyclohexan]-4(3H)-one Basic Attributes
352.22
351.046997
1806241-263-5
DTXSID60438380
2934999090
Characteristics
46.6
3.8
1.48±0.1 g/cm3(Predicted)
74-76 °C
485.0±45.0 °C(Predicted)
247.1±28.7 °C
1.613
3-(2-Bromo-1-oxopropyl)-spiro[2H-1,3-benzoxazine-2,1'-cyclohexan]-4(3H)-one Use and Manufacturing
Comparative The molar ratio of α-bromopropionyl bromide to pyridine was 1: 1.6 in terms of spiro [2, 3-dihydro-4H-1, 3-benzoxazine-2, 1'-cyclohexane] 1.4, 80 g of spiro [2, 3-dihydro-4H-1, 3-benzoxazine-2, 1'-cyclohexane] -4-one, 127 g of α-bromopropionyl bromide and 40 g Of pyridine; according to the mass ratio of spiro [2, 3-dihydro-4H-1, 3-benzoxazine-2, 1'-cyclohexane] -4-one to chlorobenzene of 1: 4.4, Chlorobenzene; according to the mass ratio of [2, 3-dihydro-4H-1, 3-benzoxazine-2, 1'-cyclohexane] -4-one to ethanol of 1: 1, 80 g of ethanol Under the protection of nitrogen, chlorobenzene, spiro [2, 3-dihydro-4H-1, 3-benzoxazine-2, 1'-cyclohexane] -4-one, α-bromopropionyl bromide and pyridine The reaction was carried out in a four-necked flask at a temperature of 50 ° C and a reaction time of 8 h. After completion of the reaction, the mixture was washed three times with 200 g of water, three times with 200 g of 10percent potassium hydroxide solution and three times with 200 g of water. The organic phases were combined and concentrated under reduced pressure to a liquid-free solution. Then ethanol was added, cooled to -5 ° C, stirred for 2 h, filtered and dried to obtain 109 g of bromopropionyl spirobenzoxazine cyclohexane. The molar yield was 84.5percent and the purity was 97.9percent.
Synthesis of meropenem series intermediates and mother core
Computed Properties
Molecular Weight:352.22
XLogP3:3.8
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:351.04701
Monoisotopic Mass:351.04701
Topological Polar Surface Area:46.6
Heavy Atom Count:21
Complexity:433
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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3-(2-Bromo-1-oxopropyl)-spiro[2H-1,3-benzoxazine-2,1'-cyclohexan]-4(3H)-one
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