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(S)-1-[(Acetylamino)methyl]-2-chloroethyl acetate
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Name

(S)-1-[(Acetylamino)methyl]-2-chloroethyl acetate

 EINECS 1806241-263-5
CAS No. 183905-31-9 Density 1.172 g/cm3
PSA 58.89000 LogP 1.13330
Solubility N/A Melting Point N/A
Formula C7H12ClNO3 Boiling Point 370.249 °C at 760 mmHg
Molecular Weight 193.63 Flash Point 177.721 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 183905-31-9 (Acetamide, N-[(2S)-2-(acetyloxy)-3-chloropropyl]-) Hazard Symbols N/A
Synonyms

(S)-Acetic acid 2-acetylamino-1-chloromethylethyl ester;(S)-N-[2-(Acetyloxy)-3-chloropropyl]acetamide;N-[(2S)-2-Acetoxy-3-chloropropyl]acetamide;N-[(2S)-2-(Acetyloxy)-3-chloropropyl]acetamide;

Article Data 13

(S)-1-[(Acetylamino)methyl]-2-chloroethyl acetate Synthetic route

108-24-7

acetic anhydride

53494-57-8

(S)-1-amino-3-chloropropan-2-ol

183905-31-9

N-[(2S)-2-acetoxy-3-chloropropyl]acetamide

Conditions
ConditionsYield
With triethylamine at 0 - 20℃; for 4h;98%
With pyridine In tetrahydrofuran at 35 - 45℃; for 12h;

(S)-1-amino-3-chloro-2-propanol hydrochloride

108-24-7

acetic anhydride

183905-31-9

N-[(2S)-2-acetoxy-3-chloropropyl]acetamide

Conditions
ConditionsYield
With pyridine In dichloromethane at 30℃; for 20h;90.6%
108-24-7

acetic anhydride

(2S)-1-amino-3-chloropropan-2-ol hydrogen chloride

183905-31-9

N-[(2S)-2-acetoxy-3-chloropropyl]acetamide

Conditions
ConditionsYield
With pyridine In dichloromethane at 20 - 40℃; for 22h;89%
With pyridine In dichloromethane at 18 - 40℃; for 5h;75%
With pyridine at 20℃;47.98%

(S)-1-amino-3-chloro-2-propanol hydrochloride

75-36-5

acetyl chloride

183905-31-9

N-[(2S)-2-acetoxy-3-chloropropyl]acetamide

Conditions
ConditionsYield
With pyridine In dichloromethane at 0 - 20℃; for 10h;86.1%
108-24-7

acetic anhydride

(2S)-1-amino-3-chloropropan-2-ol hydrogen chloride

A

(1S)-2-{acetyl[(2S)-2-(acetyloxy)-3-chloropropyl]amino}-1-(chloromethyl)ethyl acetate

B

(1S)-2-{bis[(2S)-2-(acetyloxy)-3-chloropropyl]amino}-1-(chloromethyl)ethyl acetate

C

183905-31-9

N-[(2S)-2-acetoxy-3-chloropropyl]acetamide

Conditions
ConditionsYield
With pyridine In dichloromethane for 19h; Time; Temperature;A n/a
B 0.27%
C 82.9%
168828-90-8

(S)-N-[[3-[3-fluoro-4-[4-morpholinyl]phenyl]-2-oxo-5-oxazolidinyl]methyl]amine

183905-31-9

N-[(2S)-2-acetoxy-3-chloropropyl]acetamide

(R)-1-acetamido-3-((((S)-3-(3-fluoro-4-morpholinophenyl)-2-oxooxazolidin-5-yl)methyl)amino)propan-2-yl acetate

Conditions
ConditionsYield
With sodium hydride In N,N-dimethyl-formamide; mineral oil at 0 - 20℃; for 2h;97.9%
1313613-18-1

[4-(3-oxo-morpholin-4-yl)phenyl]carbamic acid benzyl ester

183905-31-9

N-[(2S)-2-acetoxy-3-chloropropyl]acetamide

1429334-00-8

(S)-N-[{3-(4-(3-oxomorpholin-4-yl)phenyl)-2-oxo-1,3-oxazolidin-5-yl}methyl]acetamide

Conditions
ConditionsYield
With lithium tert-butoxide In dichloromethane; N,N-dimethyl-formamide for 10h; Reagent/catalyst; Reflux;93%
565176-83-2

N-ethoxycarbonyl-3-fluoro-4-morpholinyl aniline

183905-31-9

N-[(2S)-2-acetoxy-3-chloropropyl]acetamide

165800-03-3

linezolid

Conditions
ConditionsYield
With lithium; tert-butyl alcohol In tetrahydrofuran; N,N-dimethyl acetamide; isopropyl alcohol at 0 - 20℃; Reagent/catalyst; Solvent; Concentration;90.3%
183905-31-9

N-[(2S)-2-acetoxy-3-chloropropyl]acetamide

183805-10-9

N-[(2S)oxiranylmethyl]acetamide

Conditions
ConditionsYield
With potassium carbonate In methanol for 2h; Ambient temperature;89%
741721-41-5

(1-fluoro-5-oxo-6,7,8,9-tetrahydro-5H-benzocyclohepten-2-yl)-carbamic acid ethyl ester

183905-31-9

N-[(2S)-2-acetoxy-3-chloropropyl]acetamide

741721-36-8

(S)-N-[3-(1-fluoro-5-oxo-6,7,8,9-tetrahydro-5H-benzocyclohepten-2-yl)-2-oxo-oxazolidin-5-ylmethyl]-acetamide

Conditions
ConditionsYield
Stage #1: (1-fluoro-5-oxo-6,7,8,9-tetrahydro-5H-benzocyclohepten-2-yl)-carbamic acid ethyl ester With methanol; lithium tert-butoxide In DMF (N,N-dimethyl-formamide); hexane at 20℃; for 3.5h;
Stage #2: N-[(2S)-2-acetoxy-3-chloropropyl]acetamide In DMF (N,N-dimethyl-formamide); hexane at 20℃; for 18.5h;		88%
With lithium tert-butoxide In hexane; N,N-dimethyl-formamide

(S)-1-[(Acetylamino)methyl]-2-chloroethyl acetate Specification

The (S)-1-[(Acetylamino)methyl]-2-chloroethyl acetate, with the CAS registry number 183905-31-9, is also known as N-[(2S)-2-Acetoxy-3-chloropropyl]acetamide. This chemical's molecular formula is C7H12ClNO3 and molecular weight is 193.63. What's more, its systematic name is (2S)-1-Acetamido-3-chloro-2-propanyl acetate.

Physical properties of (S)-1-[(Acetylamino)methyl]-2-chloroethyl acetate are: (1)ACD/LogP: 0.024; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.02; (4)ACD/LogD (pH 7.4): 0.02; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 24.55; (8)ACD/KOC (pH 7.4): 24.55; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 55.4 Å2; (13)Index of Refraction: 1.453; (14)Molar Refractivity: 44.686 cm3; (15)Molar Volume: 165.262 cm3; (16)Polarizability: 17.715×10-24cm3; (17)Surface Tension: 35.8 dyne/cm; (18)Density: 1.172 g/cm3; (19)Flash Point: 177.721 °C; (20)Enthalpy of Vaporization: 61.712 kJ/mol; (21)Boiling Point: 370.249 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: ClC[C@@H](OC(=O)C)CNC(=O)C
(2)Std. InChI: InChI=1S/C7H12ClNO3/c1-5(10)9-4-7(3-8)12-6(2)11/h7H,3-4H2,1-2H3,(H,9,10)/t7-/m1/s1
(3)Std. InChIKey: GOJJPJCUSDMTAT-SSDOTTSWSA-N 

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