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| CAS No.: | 2002-22-4 |
|---|---|
| Name: | 2-MERCAPTO-L-HISTIDINE |
| Molecular Structure: | |
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| Formula: | C6H9N3O2S |
| Molecular Weight: | 187.222 |
| Synonyms: | 2-Sulfanyl-L-histidine; |
| EINECS: | 217-899-2 |
| Density: | 1.52 g/cm3 |
| Melting Point: | 320-325 °C |
| Boiling Point: | 376.3 °C at 760 mmHg |
| Flash Point: | 181.4 °C |
| PSA: | 130.80000 |
| LogP: | 0.35310 |
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Specification
The 1H-Imidazole-4-propanoicacid, a-amino-2,3-dihydro-2-thioxo-, (aS)-, with the CAS registry number 2002-22-4, is also known as 2-Sulfanyl-L-histidine. It belongs to the product categories of Amino Acids 13C, 2H, 15N; Amino Acids & Derivatives; Sulfur & Selenium Compounds. Its EINECS registry number is 217-899-2. This chemical's molecular formula is C6H9N3O2S and molecular weight is 187.2196. What's more, its systematic name is called 3-(2-Thioxo-2,3-dihydro-1H-imidazol-4-yl)-L-alanine.
Physical properties about 1H-Imidazole-4-propanoicacid, a-amino-2,3-dihydro-2-thioxo- are: (1)ACD/LogP: 0.16; (2)#of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -2.34; (4)ACD/LogD (pH 7.4): -2.34; (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: 5; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 68.11 Å2; (13)Index of Refraction: 1.695; (14)Molar Refractivity: 47.13 cm3; (15)Molar Volume: 122.6 cm3; (16)Polarizability: 18.68×10-24 cm3; (17)Surface Tension: 89.9 dyne/cm; (18)Density: 1.52 g/cm3; (19)Flash Point: 181.4 °C; (20)Enthalpy of Vaporization: 68.51 kJ/mol; (21)Boiling Point: 376.3 °C at 760 mmHg; (22)Vapour Pressure: 1.06E-06 mmHg at 25 °C; (23)Melting Point: 320-325 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: S=C1N\C(=C/N1)C[C@H](N)C(=O)O
(2) InChI: InChI=1/C6H9N3O2S/c7-4(5(10)11)1-3-2-8-6(12)9-3/h2,4H,1,7H2,(H,10,11)(H2,8,9,12)/t4-/m0/s1
(3) InChIKey: FVNKWWBXNSNIAR-BYPYZUCNBK