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2998-83-6

Basic Information
CAS No.: 2998-83-6
Name: D-Cystathionine
Molecular Structure:
Molecular Structure of 2998-83-6 (D-Cystathionine)
Formula: C7H14N2O4S
Molecular Weight: 222.26
Synonyms: Cystathionine; D-;S-[(2S)-2-Amino-2-carboxyethyl]-L-homocysteine;
EINECS:
Density: 1.43 g/cm3
Melting Point: >260°C (dec.)
Boiling Point: 481 °C at 760 mmHg
Flash Point: 244.7 °C
Solubility:
Appearance: White Solid
Hazard Symbols:
Risk Codes:
Safety:
Transport Information:
PSA: 151.94000
LogP: 0.33410
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Specification

The D-Cystathionine, with the CAS registry number 2998-83-6, is also known as Cystathionine; D-. It belongs to the product categories of Amino Acids 13C, 2H, 15N; Amino Acids & Derivatives. This chemical's molecular formula is C7H14N2O4S and molecular weight is 222.26. What's more, its systematic name is called S-[(2S)-2-Amino-2-carboxyethyl]-L-homocysteine.

Physical properties about D-Cystathionine are: (1)ACD/LogP: -0.13; (2)# of Rule of 5 Violations: 1; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 6; (8)#H bond donors: 6; (9)#Freely Rotating Bonds: 9; (10)Polar Surface Area: 84.38 Å2; (11)Index of Refraction: 1.592; (12)Molar Refractivity: 52.59 cm3; (13)Molar Volume: 155.4 cm3; (14)Surface Tension: 75.2 dyne/cm; (15)Density: 1.43 g/cm3; (16)Flash Point: 244.7 °C; (17)Enthalpy of Vaporization: 81.67 kJ/mol; (18)Boiling Point: 481 °C at 760 mmHg; (19)Vapour Pressure: 1.42E-10 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)[C@H](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-CRCLSJGQBZ