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99009-85-5

Basic Information
CAS No.: 99009-85-5
Name: 4-Isobutylamino-3-nitroquinoline
Article Data: 9
Molecular Structure:
Molecular Structure of 99009-85-5 (4-Isobutylamino-3-nitroquinoline)
Formula: C13H15N3O2
Molecular Weight: 245.281
Synonyms: 3-Nitro-4-(2-methylpropylamino)quinoline;4-Isobutylamino-3-nitroquinoline;
Density: 1.239 g/cm3
Melting Point: 119-121 °C(Solv: ethyl acetate (141-78-6); hexane (110-54-3))
Boiling Point: 398.022 °C at 760 mmHg
Flash Point: 194.517 °C
PSA: 70.74000
LogP: 3.80710
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Specification

The 4-Isobutylamino-3-nitroquinoline, with CAS registry number 99009-85-5, has the systematic name of N-(2-methylpropyl)-3-nitroquinolin-4-amine. Besides this, it is also called 4-Quinolinamine, N-(2-methylpropyl)-3-nitro-. And the chemical formula of this chemical is C13H15N3O2.

Physical properties of 4-Isobutylamino-3-nitroquinoline: (1)ACD/LogP: 4.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 312; (6)ACD/BCF (pH 7.4): 327; (7)ACD/KOC (pH 5.5): 2091; (8)ACD/KOC (pH 7.4): 2195; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 70.74 Å2; (13)Index of Refraction: 1.65; (14)Molar Refractivity: 72.199 cm3; (15)Molar Volume: 197.968 cm3; (16)Polarizability: 28.622×10-24cm3; (17)Surface Tension: 53.885 dyne/cm; (18)Density: 1.239 g/cm3; (19)Flash Point: 194.517 °C; (20)Enthalpy of Vaporization: 64.854 kJ/mol; (21)Boiling Point: 398.022 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)CNc1c2ccccc2ncc1N(=O)=O
(2)InChI: InChI=1/C13H15N3O2/c1-9(2)7-15-13-10-5-3-4-6-11(10)14-8-12(13)16(17)18/h3-6,8-9H,7H2,1-2H3,(H,14,15)
(3)InChIKey: CDUWBBGUDMBQDE-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C13H15N3O2/c1-9(2)7-15-13-10-5-3-4-6-11(10)14-8-12(13)16(17)18/h3-6,8-9H,7H2,1-2H3,(H,14,15)
(5)Std. InChIKey: CDUWBBGUDMBQDE-UHFFFAOYSA-N