L-Djenkolate supplier | CasNO.498-59-9

Name
DJENKOLIC ACID
EINECS 207-863-4
CAS No. 498-59-9
Density 1.501 g/cm³
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
Appearance
Safety
Risk Codes R10
Molecular Structure
Hazard Symbols
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);
PSA 177.24000
LogP 0.63470

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

Product Name

DJENKOLIC ACID

L-Djenkolate Specification

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