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CAS No.: | 115416-52-9 |
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Name: | (S)-(-)-N-(5-NITRO-2-PYRIDYL)ALANINOL |
Molecular Structure: | |
Formula: | C8H11N3O3 |
Molecular Weight: | 197.19 |
Synonyms: | 1-Propanol,2-[(5-nitro-2-pyridinyl)amino]-, (S)-;(2S)-2-[(5-Nitropyridin-2-yl)amino]propan-1-ol; |
Density: | 1.361 g/cm3 |
Melting Point: | 100 °C |
Boiling Point: | 396.425 °C at 760 mmHg |
Flash Point: | 193.551 °C |
PSA: | 90.97000 |
LogP: | 1.37870 |
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The 1-Propanol,2-[(5-nitro-2-pyridinyl)amino]-, (2S)-, with the CAS registry number 115416-52-9, has the systematic name of (2S)-2-[(5-nitro-2-pyridyl)amino]propan-1-ol. And the molecular formula of this chemical is C8H11N3O3. In addition, it belongs to the following product categories: Pyridine; Functional Materials; Organic Nonlinear Optical Materials.
The physical properties of 1-Propanol,2-[(5-nitro-2-pyridinyl)amino]-, (2S)- are as following: (1)ACD/LogP: 1.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.362; (4)ACD/LogD (pH 7.4): 1.363; (5)ACD/BCF (pH 5.5): 6.377; (6)ACD/BCF (pH 7.4): 6.39; (7)ACD/KOC (pH 5.5): 131.011; (8)ACD/KOC (pH 7.4): 131.283; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 90.97 Å2; (13)Index of Refraction: 1.626; (14)Molar Refractivity: 51.258 cm3; (15)Molar Volume: 144.851 cm3; (16)Polarizability: 20.32×10-24cm3; (17)Surface Tension: 63.861 dyne/cm; (18)Density: 1.361 g/cm3; (19)Flash Point: 193.551 °C; (20)Enthalpy of Vaporization: 68.205 kJ/mol; (21)Boiling Point: 396.425 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: C[C@@H](CO)Nc1ccc(cn1)[N+](=O)[O-]
(2)Std. InChI: InChI=1S/C8H11N3O3/c1-6(5-12)10-8-3-2-7(4-9-8)11(13)14/h2-4,6,12H,5H2,1H3,(H,9,10)/t6-/m0/s1
(3)Std. InChIKey: IFUIXZIUISLXKT-LURJTMIESA-N