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D-Ethionine

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Name

D-Ethionine

EINECS 208-612-1
CAS No. 535-32-0 Density 1.164 g/cm3
PSA 88.62000 LogP 1.24180
Solubility N/A Melting Point 278 °C (dec.)(lit.)
Formula C6H13NO2S Boiling Point 310.4 °C at 760 mmHg
Molecular Weight 163.241 Flash Point 141.5 °C
Transport Information N/A Appearance white crystalline solid
Safety 26 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 535-32-0 (D-ETHIONINE) Hazard Symbols IrritantXi
Synonyms

Butyricacid, 2-amino-4-(ethylthio)-, D- (8CI);D-Ethionine;NSC 97927;

 

D-Ethionine Synthetic route

13073-47-7

S-benzyl-D-homocysteine

535-32-0

D-Ethionine

Conditions
ConditionsYield
With ammonia; sodium dann Einwirkung von Aethylbromid;
N-acetyl-S-ethyl-D-homocysteine

N-acetyl-S-ethyl-D-homocysteine

535-32-0

D-Ethionine

Conditions
ConditionsYield
With hydrogenchloride
535-32-0

D-Ethionine

36506-17-9

4-ethylsulfanyl-2-oxo-butyric acid

Conditions
ConditionsYield
With D-amino acid:oxygen-oxidoreduktase
535-32-0

D-Ethionine

85803-42-5

D-Ethioninol

Conditions
ConditionsYield
With borane-THF; boron trifluoride diethyl etherate In tetrahydrofuran for 12h; Ambient temperature; Yield given;
535-32-0

D-Ethionine

79-22-1

methyl chloroformate

N-methoxycarbonyl-D-ethionine

Conditions
ConditionsYield
With sodium hydroxide at 0 - 20℃; pH=10.5;
535-32-0

D-Ethionine

475640-44-9

N-methoxycarbonyl-D-ethionine methyl ester

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: aq. NaOH / 0 - 20 °C / pH 10.5
2: aq. HCl / 12 h / Heating
View Scheme
535-32-0

D-Ethionine

N-methoxycarbonyl-D-ethionine methyl ester sulfoxide

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: aq. NaOH / 0 - 20 °C / pH 10.5
2: aq. HCl / 12 h / Heating
3: aq. H2O2 / methanol / -20 °C
View Scheme

D-Ethionine Specification

This chemical is called D-Homocysteine, S-ethyl-, and it can also be named as (D)-Ethionine. With the molecular formula of C6H13NO2S, its product categories are Amino Acids 13C, 2H, 15N; Amino Acids & Derivatives. The CAS registry number of this chemical is 535-32-0. In addition, this chemical should be sealed in the cool and dry place.

Other characteristics of the D-Homocysteine, S-ethyl- can be summarised as followings: (1)ACD/LogP: 0.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.6; (4)ACD/LogD (pH 7.4): -1.6; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 54.84 Å2; (13)Index of Refraction: 1.523; (14)Molar Refractivity: 42.9 cm3; (15)Molar Volume: 140.2 cm3; (16)Polarizability: 17×10-24cm3; (17)Surface Tension: 48.3 dyne/cm; (18)Density: 1.164 g/cm3; (19)Flash Point: 141.5 °C; (20)Enthalpy of Vaporization: 60.62 kJ/mol; (21)Boiling Point: 310.4 °C at 760 mmHg; (22)Vapour Pressure: 0.000133 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. It's possible to cause the cancer. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(O)[C@H](N)CCSCC
2.InChI: InChI=1/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m1/s1
3.InChIKey: GGLZPLKKBSSKCX-RXMQYKEDBZ

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 185mg/kg (185mg/kg) BLOOD: OTHER CHANGES Cancer Letters Vol. 3, Pg. 71, 1977.
Link to PubMed

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