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Benzoic acid, 4-[(1S)-1-aminoethyl]-, methyl ester

Benzoic acid, 4-[(1S)-1-aminoethyl]-, methyl ester structure

CAS No:
222714-37-6
Formula:
C10H13NO2
Chemical Name:
Benzoic acid, 4-[(1S)-1-aminoethyl]-, methyl ester
Synonyms:
Benzoic acid, 4-[(1S)-1-aminoethyl]-, methyl ester;4-[(1S)-1-Aminoethyl]benzoic acid methyl ester;(S)-4-(1-AMino-ethyl)-benzoic acid Methyl ester;Methyl 4-[(1S)-1-aMinoethyl]benzoate;(1S)-1-[4-(Methoxycarbonyl)phenyl]ethylamine, (S)-4-(Methoxycarbonyl)-alpha-methylbenzylamine;Methyl 4-((S)-1-aminoethyl)benzoate
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Benzoic acid, 4-[(1S)-1-aminoethyl]-, methyl ester Basic Attributes

Molecular Weight：

179.22

Exact Mass：

179.094635

DSSTox ID：

DTXSID40590819

HScode：

2922499990

Characteristics

PSA：

52.3

XLogP3：

1.6

Density：

1.1±0.1 g/cm3

Boiling Point：

281.5°C at 760 mmHg

Flash Point：

140.5±17.9 °C

Refractive Index：

1.533

Safety Information

Precautionary statement(s)：

P260, P261, P264, P270, P271, P280, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P310, P312, P321, P322, P330, P363, P405, P501

Hazard Statements：

H302

GHS Classification：

|Danger|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P260, P261, P264, P270, P271, P280, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P310, P312, P321, P322, P330, P363, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Benzoic acid, 4-[(1S)-1-aminoethyl]-, methyl ester Use and Manufacturing

Step D; The hydrochloride salt of the free acid (1.0 g, 4.9 mmol) was dissolved in anhydrous MeOH (150 mL) saturated with anhydrous HCl gas. The reaction mixture was then heated to reflux for 20 hours. After cooling to room temperature, the solvent was removed under reduced pressure to give a solid. The solid was taken up in methylene chloride (CHStep D.The hydrochloride salt of the amino acid (1.0 g, 4.9mmol) was dissolved in anhydrous MeOH (150 mL) saturated with anhydrous HCl gas. The reaction mixture was then heated to reflux for 20 hours. After cooling to room temperature, the solvent was removed under reduced pressure to give a solid. The solid was taken up in methylene chloride (CHStep D; The intermediate from step C above (1.0 g) was dissolved in anhydrous MeOH (150 mL) saturated with anhydrous HCl gas. The reaction mixture was then heated to reflux for 20 hours. After cooling to room temperature, the solvent was removed under reduced pressure to give a solid. The solid was taken up in CH

Computed Properties

Molecular Weight:179.22
XLogP3:1.6
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:3
Exact Mass:179.094628657
Monoisotopic Mass:179.094628657
Topological Polar Surface Area:52.3
Heavy Atom Count:13
Complexity:174
Defined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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4-[(1S)-1-Aminoethyl]benzoic acid methyl ester

CAS No.: 222714-37-6

Content: 99.00%

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Guide of Benzoic acid, 4-[(1S)-1-aminoethyl]-, methyl ester

Basic Attributes
Characteristics
Safety Information
Use and Manufacturing
Computed Properties
Recommended Suppliers
Latest News
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Benzoic acid, 4-[(1S)-1-aminoethyl]-, methyl ester

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