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104098-49-9

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Basic Information
CAS No.: 104098-49-9
Name: Imazapic-ammonium
Molecular Structure:
Molecular Structure of 104098-49-9 (Imazapic-ammonium)
Formula: C14H20N4O3
Molecular Weight: 292.33
Synonyms: Imazapic-ammonium;2-(4-Isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylnicotinic acid ammoniate (1:1);Ammonium (RS)-2-(4,5-Dihydro-4-isopropyl-4-methyl-5-oxoimidazol-2-yl)-5-methylnicotinate;Ammonium 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylnicotinate;3-pyridinecarboxylic acid, 2-[4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl]-5-methyl-, ammonium salt;
Boiling Point: 478.6 °C at 760 mmHg
Flash Point: 243.3 °C
PSA: 94.89000
LogP: 1.46760
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Specification

The Imazapic-ammonium with the CAS number 104098-49-9 is also called 3-Pyridinecarboxylicacid,2-[4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl]-5-methyl-,ammonium salt (1:1). The systematic name is ammonium 5-methyl-2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylate. Its molecular formula is C14H20N4O3.

The properties of the Imazapic-ammonium are: (1) #H bond acceptors: 7; (2)#H bond donors: 5; (3)#Freely Rotating Bonds: 3; (4)Polar Surface Area: 94.48 Å2; (5)Flash Point: 243.3 °C; (6)Enthalpy of Vaporization: 78.24 kJ/mol; (7)Boiling Point: 478.6 °C at 760 mmHg; (8)Vapour Pressure: 5.72×10-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [NH4+].[O-]C(=O)c2cc(C)cnc2C=1NC(=O)C(C)(N=1)C(C)C
(2)InChI: InChI=1/C14H17N3O3.H3N/c1-7(2)14(4)13(20)16-11(17-14)10-9(12(18)19)5-8(3)6-15-10;/h5-7H,1-4H3,(H,18,19)(H,16,17,20);1H3
(3)InChIKey: FBJUTZMAUXJMMH-UHFFFAOYAB