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L-Djenkolate

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Name

L-Djenkolate

EINECS 207-863-4
CAS No. 498-59-9 Density 1.501 g/cm3
PSA 177.24000 LogP 0.63470
Solubility 5g/L(100 oC) Melting Point 325°C (rough estimate)
Formula C7H14N2O4S2 Boiling Point 515.4 °C at 760 mmHg
Molecular Weight 254.331 Flash Point 265.5 °C
Transport Information N/A Appearance N/A
Safety Risk Codes R10
Molecular Structure Molecular Structure of 498-59-9 (DJENKOLIC ACID) Hazard Symbols N/A
Synonyms

Djenkolic acid;3,3'-Methylenedithiobis(2-aminopropanoic acid);Alanine, 3,3'-(methylenedithio)di-;Djenkolate;L-Cysteine thioacetal of formaldehyde;L-Djenkolic acid;beta,beta'-Methylenedithiodialanine;UNII-3QHC9R0YFZ;NSC 76076;L-Cysteine, S,S'-methylenebis- (9CI);

 

L-Djenkolate Specification

The L-Djenkolate with CAS registry number of 498-59-9 is also known as L-Djenkolic acid. The IUPAC name is (2R)-2-Amino-3-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethylsulfanyl]propanoic acid. It belongs to product categories of Amino Acids. Its EINECS registry number is 207-863-4. In addition, the formula is C7H14N2O4S2 and the molecular weight is 254.33. What's more, it is toxic to humans, especially causing nephrotoxicity and it should be sealed in ventilated and dry place away from oxidants. Furthermore, this chemical can be prepared by the condensation of methylene chloride with 2 moles of L-cysteine in liquid ammonia, which shows that the synthetic compound is identical with the naturally occurring djenkolic acid.

Physical properties about L-Djenkolate are: (1)ACD/LogP: 1.43; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -1.07; (4)ACD/LogD (pH 7.4): -1.15; (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: 6; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 10; (12)Index of Refraction: 1.634; (13)Molar Refractivity: 60.59 cm3; (14)Molar Volume: 169.3 cm3; (15)Surface Tension: 81.1 dyne/cm; (16)Density: 1.501 g/cm3; (17)Flash Point: 265.5 °C; (18)Enthalpy of Vaporization: 86.15 kJ/mol; (19)Boiling Point: 515.4 °C at 760 mmHg; (20)Vapour Pressure: 5.2E-12 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: C(C(C(=O)O)N)SCSCC(C(=O)O)N
2. Isomeric SMILES: C([C@@H](C(=O)O)N)SCSC[C@@H](C(=O)O)N
3. InChI: InChI=1S/C7H14N2O4S2/c8-4(6(10)11)1-14-3-15-2-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1
4. InChIKey: JMQMNWIBUCGUDO-WHFBIAKZSA-N

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