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CAS No.: | 34562-97-5 |
---|---|
Name: | Pikamilone |
Article Data: | 11 |
Molecular Structure: | |
Formula: | C10H12N2O3 |
Molecular Weight: | 208.217 |
Synonyms: | Butyricacid, 4-nicotinamido- (7CI);4-[(3-Pyridinylcarbonyl)amino]butanoic acid;N-Nicotinoyl-g-aminobutyricacid;Nicotinoyl-GABA;Nicotinoyl-g-aminobutyric acid; |
EINECS: | 1308068-626-2 |
Density: | 1.245 g/cm3 |
Melting Point: | 210-212oC |
Boiling Point: | 522.4 °C at 760 mmHg |
Flash Point: | 269.8 °C |
Appearance: | white crystalline powder |
Hazard Symbols: | Xi |
PSA: | 79.29000 |
LogP: | 1.06710 |
This chemical is called Butanoic acid, 4-[(3-pyridinylcarbonyl)amino]-, and its CAS registry number is 34562-97-5. With the molecular formula of C10H12N2O3, its molecular weight is 208.22. Additionally, its product categories are Heterocycles; Chemistry.
Other characteristics of the Butanoic acid, 4-[(3-pyridinylcarbonyl)amino]- can be summarised as followings: (1)ACD/LogP: 0.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.92; (4)ACD/LogD (pH 7.4): -2.72; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.78; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 59.5 Å2; (13)Index of Refraction: 1.552; (14)Molar Refractivity: 53.43 cm3; (15)Molar Volume: 167.1 cm3; (16)Polarizability: 21.18×10-24cm3; (17)Surface Tension: 55.2 dyne/cm; (18)Density: 1.245 g/cm3; (19)Flash Point: 269.8 °C; (20)Enthalpy of Vaporization: 83.78 kJ/mol; (21)Boiling Point: 522.4 °C at 760 mmHg; (22)Vapour Pressure: 9.65E-12 mmHg at 25°C.
Production method of this chemical: The Butanoic acid, 4-[(3-pyridinylcarbonyl)amino]- could be obtained by the reactants of nicotinic acid-(4-nitro-phenyl ester) and 4-amino-butyric acid. This reaction needs the reagent of 1 N aq. NaOH, and the solvent of dimethylformamide. The yield is 78 %. In addition, this reaction should be taken for 6 hours.
Uses of this chemical: The Butanoic acid, 4-[(3-pyridinylcarbonyl)amino]- could react with 4-nitro-phenol, and obtain the p-nitrophenyl 4-nicotinamidobutyrate. This reaction needs the reagent of dicyclohexylcarbodiimide, and the solvent of CH2Cl2. The yield is 63 %. In addition, this reaction should be taken for 11 hours.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(NCCCC(=O)O)c1cccn
2.InChI: InChI=1/C10H12N2O3/c13-9(14)4-2-6-12-10(15)8-3-1-5-11-7-8/h1,3,5,7H,2,4,6H2,(H,12,15)(H,13,14)
3.InChIKey: NAJVRARAUNYNDX-UHFFFAOYAU