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| CAS No.: | 556-27-4 |
|---|---|
| Name: | (S)-3-(Allylsulphinyl)-L-alanine |
| Molecular Structure: | |
|
|
|
| Formula: | C6H11NO3S |
| Molecular Weight: | 177.224 |
| Synonyms: | Alanine,3-(allylsulfinyl)- (7CI);Alanine, 3-(allylsulfinyl)-, (S)-L- (8CI);L-Alanine,3-(2-propenylsulfinyl)-, (S)-;L-Alanine, 3-[(S)-2-propenylsulfinyl]- (9CI);(+)-L-Alliin;Alliin;S-Allyl-L-cysteine-(+)-sulfoxide; |
| EINECS: | 209-118-9 |
| Density: | 1.354 g/cm3 |
| Melting Point: | 165oC |
| Boiling Point: | 416.1 °C at 760 mmHg |
| Flash Point: | 205.5 °C |
| Appearance: | White to off white crystalline powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26 |
| PSA: | 99.60000 |
| LogP: | 0.89900 |
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- 556-27-4
Alliin
| Conditions | Yield |
|---|---|
| With sodium methylate In methanol; water at -20℃; for 2h; | 28.2% |
- 21593-77-1, 49621-03-6
S-allyl cysteine
B
- 556-27-4
Alliin
| Conditions | Yield |
|---|---|
| With dihydrogen peroxide for 0.5h; Ambient temperature; | |
| With dihydrogen peroxide for 0.75h; Ambient temperature; | |
| With tris buffer pH 9.0; NADPH at 25℃; for 3h; cyclohexanone oxygenase (EC 1.14.13.22); Yield given. Yields of byproduct given. Title compound not separated from byproducts; | |
| With DL-dithiothreitol; iron(II) sulfate In aq. buffer at 28℃; for 16h; pH=6; Enzymatic reaction; diastereoselective reaction; | A n/a B n/a |
| With dihydrogen peroxide In water at 25℃; for 48h; |
B
- 556-27-4
Alliin
| Conditions | Yield |
|---|---|
| With diethylamine; trifluoroacetic acid 1) r.t., 2 h, 2) CH2Cl2, r.t., 30 min; Yield given. Multistep reaction. Yields of byproduct given. Title compound not separated from byproducts; |
- 328975-04-8
(2R)-3-allylsulfanyl-2-amino-propionic acid methyl ester
- 556-27-4
Alliin
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: dihydrogen peroxide / water; acetonitrile / 26 h / 20 °C 2: sodium methylate / methanol; water / 2 h / -20 °C View Scheme |
| Conditions | Yield |
|---|---|
| With triethylamine In water; acetone at 10 - 45℃; under 1520.1 Torr; for 5h; | 94% |
| Conditions | Yield |
|---|---|
| With nitrogen(II) oxide; trifluoroacetic acid In water for 6h; Mechanism; Ambient temperature; other time; also in absence of CF3COOH; |
| Conditions | Yield |
|---|---|
| With immobilized alliinase | |
| Immobilized alliinase column; | |
| With alliinase In water at 25 - 35℃; for 0.5h; pH=6.5 - 8.5; Time; Enzymatic reaction; Inert atmosphere; |
| Conditions | Yield |
|---|---|
| In methanol at 20℃; for 0.5h; Darkness; aq. buffer; |
| Conditions | Yield |
|---|---|
| In water at 80℃; for 24h; Sealed tube; | 2.1 mg |
- 556-27-4
Alliin
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: triethylamine / acetone; water / 5 h / 10 - 45 °C / 1520.1 Torr 2.1: benzotriazol-1-ol; benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate / N,N-dimethyl-formamide / 0.17 h / 20 °C 2.2: 0.25 h 2.3: 3 h / 20 °C View Scheme |
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Chemistry
Empirical Formula: C6H11NO3S
Molecular Weight: 177.2214 g/mol
EINECS: 209-118-9
Index of Refraction: 1.579
Density: 1.354 g/cm3
Flash Point: 205.5 °C
Enthalpy of Vaporization: 73.43 kJ/mol
Boiling Point: 416.1 °C at 760 mmHg
Vapour Pressure: 4.32E-08 mmHg at 25 °C
Storage tempreture: -20 °C
Structure of (S)-3-(Allylsulphinyl)-L-alanine (CAS NO.556-27-4):
IUPAC Name: (2R)-2-Amino-3-prop-2-enylsulfinylpropanoic acid
Product Category of (S)-3-(Allylsulphinyl)-L-alanine (CAS NO.556-27-4): Sulphur Derivatives;Miscellaneous Natural Products
Safety Profile
Hazard Codes of (S)-3-(Allylsulphinyl)-L-alanine (CAS NO.556-27-4): 
Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
Specification
(S)-3-(Allylsulphinyl)-L-alanine , its cas register number is 556-27-4. It also can be called Alliin ; (2R)-2-Amino-3-[(S)-prop-2-enylsulfinyl]propanoic acid ; and (2R)-3-(Allylsulfinyl)-2-aminopropanoic acid .