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84249-39-8

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Basic Information
CAS No.: 84249-39-8
Name: (S)-(-)-2-(ALPHA-METHYLBENZYLAMINO)-5-NITROPYRIDINE
Article Data: 3
Molecular Structure:
Molecular Structure of 84249-39-8 ((S)-(-)-2-(ALPHA-METHYLBENZYLAMINO)-5-NITROPYRIDINE)
Formula: C13H13N3O2
Molecular Weight: 243.265
Synonyms: 2-Pyridinamine,5-nitro-N-(1-phenylethyl)-, (S)-;(-)-2-(a-Methylbenzylamino)-5-nitropyridine;MBANP;5-nitro-N-[(1S)-1-phenylethyl]pyridin-2-amine;2-pyridinamine, 5-nitro-N-[(1S)-1-phenylethyl]-;
Density: 1.267 g/cm3
Melting Point: 83 °C
Boiling Point: 395.9 °C at 760 mmHg
Flash Point: 193.2 °C
PSA: 70.74000
LogP: 3.75910
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Specification

The 2-Pyridinamine,5-nitro-N-[(1S)-1-phenylethyl]-, with the CAS registry number 84249-39-8, has the systematic name of 5-nitro-N-[(1S)-1-phenylethyl]pyridin-2-amine. And the molecular formula of this chemical is C13H13N3O2. It belongs to the following product categories: Functional Materials; Organic Nonlinear Optical Materials.

The physical properties of 2-Pyridinamine,5-nitro-N-[(1S)-1-phenylethyl]- are as following: (1)ACD/LogP: 3.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.5; (4)ACD/LogD (pH 7.4): 3.5; (5)#H bond acceptors: 5; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 3; (8)Polar Surface Area: 70.74 Å2; (9)Index of Refraction: 1.645; (10)Molar Refractivity: 69.62 cm3; (11)Molar Volume: 191.9 cm3; (12)Polarizability: 27.6×10-24cm3; (13)Surface Tension: 56.6 dyne/cm; (14)Density: 1.267 g/cm3; (15)Flash Point: 193.2 °C; (16)Enthalpy of Vaporization: 64.61 kJ/mol; (17)Boiling Point: 395.9 °C at 760 mmHg; (18)Vapour Pressure: 1.78E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: C[C@H](Nc1ccc(cn1)[N+]([O-])=O)c2ccccc2
(2)InChI: InChI=1/C13H13N3O2/c1-10(11-5-3-2-4-6-11)15-13-8-7-12(9-14-13)16(17)18/h2-10H,1H3,(H,14,15)/t10-/m0/s1
(3)InChIKey: RAKMWGKBCDCUDX-JTQLQIEIBI