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| CAS No.: | 535-34-2 |
|---|---|
| Name: | CYSTATHIONINE |
| Molecular Structure: | |
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| Formula: | C7H14N2O4S |
| Molecular Weight: | 222.265 |
| Synonyms: | DL-S-(2-Amino-2-carboxyethyl)-Homocysteine;S-(2-Amino-2-carboxyethyl)-L-homocysteine; |
| EINECS: | 208-613-7 |
| Density: | 1.43 g/cm3 |
| Melting Point: | 315-316 °C |
| Boiling Point: | 481.009 °C at 760 mmHg |
| Flash Point: | 244.705 °C |
| Appearance: | WHITE TO OFF-WHITE POWDER |
| PSA: | 151.94000 |
| LogP: | 0.33410 |
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Specification
The Homocysteine,S-(2-amino-2-carboxyethyl)-, with the CAS registry number 535-34-2, is also known as DL-S-(2-Amino-2-carboxyethyl)-Homocysteine and S-(2-Amino-2-carboxyethyl)-L-homocysteine. It belongs to the product categories of Amino Acids 13C, 2H, 15N; Amino Acids & Derivatives; Intermediates; Sulfur & Selenium Compounds. Its EINECS registry number is 208-613-7. This chemical's molecular formula is C7H14N2O4S and molecular weight is 222.2621. What's more, its IUPAC name is called 2-Amino-4-(2-amino-3-hydroxy-3-oxopropyl)sulfanylbutanoic acid.
Physical properties about Homocysteine,S-(2-amino-2-carboxyethyl)- are: (1)ACD/LogP: -0.66; (2)#of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -3; (4)ACD/LogD (pH 7.4): -3; (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: 9; (12)Polar Surface Area: 151.94 Å2; (13)Index of Refraction: 1.592; (14)Molar Refractivity: 52.593 cm3; (15)Molar Volume: 155.411 cm3; (16)Surface Tension: 75.25 dyne/cm; (17)Density: 1.43 g/cm3; (18)Flash Point: 244.705 °C; (19)Enthalpy of Vaporization: 81.667 kJ/mol; (20)Boiling Point: 481.009 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C; (22)Melting Point: 315-316 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)C(N)CSCC[C@@H](C(=O)O)N
(2) InChI: InChI=1/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5?/m0/s1
(3) InChIKey: ILRYLPWNYFXEMH-ROLXFIACBK