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CAS No.: | 2503-55-1 |
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Name: | N-BENZYLNICOTINAMIDE |
Article Data: | 62 |
Molecular Structure: | |
Formula: | C13H12N2O |
Molecular Weight: | 212.251 |
Synonyms: | Nicotinamide,N-benzyl- (7CI,8CI);N-Benzylnicotinamide;N-Nicotinoylbenzylamine;NSC 59992;Nicotinic acid benzylamide; |
EINECS: | 219-705-1 |
Density: | 1.155 g/cm3 |
Melting Point: | 72-73 °C |
Boiling Point: | 457.9 °C at 760 mmHg |
Flash Point: | 230.7 °C |
PSA: | 41.99000 |
LogP: | 2.40250 |
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This chemical is called 3-Pyridinecarboxamide,N-(phenylmethyl)-, and its IUPAC name is N-benzylpyridine-3-carboxamide. With the molecular formula of C13H12N2O, its molecular weight is 212.2472. The CAS registry number of this chemical is 2503-55-1.
Other characteristics of the 3-Pyridinecarboxamide,N-(phenylmethyl)- can be summarised as followings: (1)ACD/LogP: 2.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.08; (4)ACD/LogD (pH 7.4): 2.09; (5)ACD/BCF (pH 5.5): 22.57; (6)ACD/BCF (pH 7.4): 22.69; (7)ACD/KOC (pH 5.5): 323.53; (8)ACD/KOC (pH 7.4): 325.12; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 33.2 Å2; (13)Index of Refraction: 1.595; (14)Molar Refractivity: 62.45 cm3; (15)Molar Volume: 183.7 cm3; (16)Polarizability: 24.75×10-24cm3; (17)Surface Tension: 49.2 dyne/cm; (18)Density: 1.155 g/cm3; (19)Flash Point: 230.7 °C; (20)Enthalpy of Vaporization: 71.81 kJ/mol; (21)Boiling Point: 457.9 °C at 760 mmHg; (22)Vapour Pressure: 1.44E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(NCc1ccccc1)c2cccnc2
2.InChI: InChI=1/C13H12N2O/c16-13(12-7-4-8-14-10-12)15-9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H,15,16)
3.InChIKey: JIAOUYONZMRJJD-UHFFFAOYAQ