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| CAS No.: | 77357-00-7 |
|---|---|
| Name: | NPYS-GLY-OH |
| Molecular Structure: | |
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| Formula: | C7H7N3O4S |
| Molecular Weight: | 229.21 |
| Synonyms: | 3-Nitro-2-pyridine-sulfenyl glycine; |
| Density: | 1.58 g/cm3 |
| Boiling Point: | 459.2 °C at 760 mmHg |
| Flash Point: | 231.5 °C |
| PSA: | 133.34000 |
| LogP: | 1.58520 |
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Specification
The Glycine, N-[(3-nitro-2-pyridinyl)thio]-, with the CAS registry number 77357-00-7, is also known as 3-Nitro-2-pyridine-sulfenyl glycine. This chemical's molecular formula is C7H7N3O4S and molecular weight is 229.21. What's more, its systematic name is N-[(3-Nitropyridin-2-yl)sulfanyl]glycine. In addition, it must be stored at -15 °C.
Physical properties about Glycine, N-[(3-nitro-2-pyridinyl)thio]- are: (1)ACD/LogP: 0.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.25; (4)ACD/LogD (pH 7.4): -2.84; (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: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 113.55 Å2; (13)Index of Refraction: 1.658; (14)Molar Refractivity: 53.15 cm3; (15)Molar Volume: 144.2 cm3; (16)Polarizability: 21.07×10-24 cm3; (17)Surface Tension: 85.9 dyne/cm; (18)Density: 1.58 g/cm3; (19)Flash Point: 231.5 °C; (20)Enthalpy of Vaporization: 75.83 kJ/mol; (21)Boiling Point: 459.2 °C at 760 mmHg; (22)Vapour Pressure: 3.16E-09 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c1cccnc1SNCC(=O)O
(2) InChI: InChI=1/C7H7N3O4S/c11-6(12)4-9-15-7-5(10(13)14)2-1-3-8-7/h1-3,9H,4H2,(H,11,12)
(3) InChIKey: GLAQXAHJBCWHSL-UHFFFAOYAU