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(RS)-beta-Amino-beta-(4-bromophenyl)propionic acid

(RS)-beta-Amino-beta-(4-bromophenyl)propionic acid structure

CAS No:
39773-47-2
Formula:
C9H10BrNO2
Chemical Name:
(RS)-beta-Amino-beta-(4-bromophenyl)propionic acid
Synonyms:
(RS)-beta-Amino-beta-(4-bromophenyl)propionic acid;3-AMino-3-(4-broMophenyl)propionic acid, 97+%;Benzenepropanoic acid, b-aMino-4-broMo-;DL-beta-(4-bromophenyl)alanine;RARECHEM AK HD C006;TIMTEC-BB SBB000836;BETA-AMINO-4-BROMO-BENZENEPROPANOIC ACID;DL-3-AMINO-3-(4-BROMO-PHENYL)-PROPIONIC ACID
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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(RS)-beta-Amino-beta-(4-bromophenyl)propionic acid Basic Attributes

Molecular Weight：

244.09

Exact Mass：

242.989487

HScode：

2921490090

Characteristics

PSA：

63.3

XLogP3：

-0.7

Density：

1.585

Melting Point：

235-236°C

Boiling Point：

378.1±32.0 °C(Predicted)

Flash Point：

182.5±25.1 °C

Refractive Index：

1.608

PKA：

3.62±0.10(Predicted)

Critical Temperature & Pressure：

Keep in dark place,Inert atmosphere,Room temperature

Safety Information

Hazard category：

IRRITANT

wgk germany：

WGK 3

hazard class code：

safety instructions：

26-39

Marks：

Hazard note：

Irritant

Hazard Statements：

GHS Classification：

|Warning|H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 5 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

(RS)-beta-Amino-beta-(4-bromophenyl)propionic acid Use and Manufacturing

To 30 mL of ethanol were added 5.00 g (27.0 mmol) of 4-bromobenzaldehyde, 2.80 g (27.0 mmol) of malonic acid and 3.10 g (40.2 mmol) of ammonium acetate, and the mixture was reacted while stirring under reflux (75 to 80°C) for 10 hours. After completion of the reaction, the obtained reaction mixture was stirred at room temperature for 1 hour and then filtered to give 4.8 g of 3-amino-3-(4-bromophenyl)propionic acid (racemic mixtures) (isolation yield based on 4-bromobenzaldehyde: 72.2percent) as white powder. Incidentally, physical properties of the 3-amino-3-(4-bromophenyl)propionic acid (racemic mixtures) were as follows. General procedure: A mixture of appropriate aldehyde 2.40 g (1-15), 2.44 g ofmalonic acid and 3.54 g of ammonium acetate (1:1.1:2.3), in 200mLof the 1-butanol was refluxed for 1.5-2 h until the evolution of CO2ceased. The precipitate formed was filtered and washed withboiling 1-butanol (2 x 50 mL), boiling ethanol (2 x 50 mL) and100mL of water. Precipitates were dried at 80-100 °C for 8-10 h.Purity of product was checked by TLC, and yield obtained about65-80percent in each reaction.

Computed Properties

Molecular Weight:244.08
XLogP3:-0.7
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:3
Exact Mass:242.98949
Monoisotopic Mass:242.98949
Topological Polar Surface Area:63.3
Heavy Atom Count:13
Complexity:179
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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DL-3-Amino-3-(4-bromophenyl)propionic acid

CAS No.: 39773-47-2

Content: 99.00%

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CAS No.: 39773-47-2

Grade: Pharmaceutical Grade

Content: 99%

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Guide of (RS)-beta-Amino-beta-(4-bromophenyl)propionic acid

Basic Attributes
Characteristics
Safety Information
Use and Manufacturing
Computed Properties
Recommended Suppliers
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(RS)-beta-Amino-beta-(4-bromophenyl)propionic acid

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