Name: Niaprazine
SKU: 27367-90-4

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Basic Information

Molecular Structure:
CAS No.:	27367-90-4
Name:	Niaprazine

Formula:	C₂₀H₂₅FN₄O
Molecular Weight:	356.443
Synonyms:	Nicotinamide,N-[3-[4-(p-fluorophenyl)-1-piperazinyl]-1-methylpropyl]- (8CI);1709CERM;Niaprazine;Nopron;
EINECS:	248-431-5
Density:	1.165 g/cm³
Melting Point:	131 °C
Boiling Point:	577.9 °C at 760 mmHg
Flash Point:	303.3 °C
PSA:	51.96000
LogP:	3.12900

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Specification

The CAS register number of 3-Pyridinecarboxamide,N-[3-[4-(4-fluorophenyl)-1-piperazinyl]-1-methylpropyl]- is 27367-90-4. It also can be called as Niaprazine and the IUPAC name about this chemical is N-[4-[4-(4-fluorophenyl)piperazin-1-yl]butan-2-yl]pyridine-3-carboxamide. The molecular formula about this chemical is C₂₀H₂₅FN₄O and the molecular weight is 356.4371032.

Physical properties about 3-Pyridinecarboxamide,N-[3-[4-(4-fluorophenyl)-1-piperazinyl]-1-methylpropyl]- are: (1)ACD/LogP: 2.54; (2)ACD/LogD (pH 5.5): 1.35; (3)ACD/LogD (pH 7.4): 2.47; (4)ACD/BCF (pH 5.5): 3.27; (5)ACD/BCF (pH 7.4): 42.69; (6)ACD/KOC (pH 5.5): 37.32; (7)ACD/KOC (pH 7.4): 487.33; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 39.68 Å²; (12)Index of Refraction: 1.566; (13)Molar Refractivity: 99.85 cm³; (14)Molar Volume: 305.8 cm³; (15)Polarizability: 39.58x10^-24cm³; (16)Surface Tension: 45.7 dyne/cm; (17)Density: 1.165 g/cm³; (18)Flash Point: 303.3 °C; (19)Enthalpy of Vaporization: 86.5 kJ/mol; (20)Boiling Point: 577.9 °C at 760 mmHg; (21)Vapour Pressure: 2.36E-13 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: Fc3ccc(N2CCN(CCC(NC(=O)c1cccnc1)C)CC2)cc3
(2)InChI: InChI=1/C20H25FN4O/c1-16(23-20(26)17-3-2-9-22-15-17)8-10-24-11-13-25(14-12-24)19-6-4-18(21)5-7-19/h2-7,9,15-16H,8,10-14H2,1H3,(H,23,26)
(3)InChIKey: RSKQGBFMNPDPLR-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C20H25FN4O/c1-16(23-20(26)17-3-2-9-22-15-17)8-10-24-11-13-25(14-12-24)19-6-4-18(21)5-7-19/h2-7,9,15-16H,8,10-14H2,1H3,(H,23,26)
(5)Std. InChIKey: RSKQGBFMNPDPLR-UHFFFAOYSA-N

The toxicity data are as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	145mg/kg (145mg/kg)		German Offenlegungsschrift Patent Document. Vol. #1957371,
mouse	LD50	oral	890mg/kg (890mg/kg)		German Offenlegungsschrift Patent Document. Vol. #1957371,