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105101-25-5

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Basic Information
CAS No.: 105101-25-5
Name: N-(2-AMINO-PHENYL)-ISONICOTINAMIDE
Molecular Structure:
Molecular Structure of 105101-25-5 (N-(2-AMINO-PHENYL)-ISONICOTINAMIDE)
Formula: C12H11N3O
Molecular Weight: 213.239
Synonyms: N-(2-AMINO-PHENYL)-ISONICOTINAMIDE
Density: 1.301 g/cm3
Boiling Point: 312.9 °C at 760 mmHg
Flash Point: 143 °C
Hazard Symbols: IrritantXi
Risk Codes:  Xi:;
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PSA: 68.01000
LogP: 2.57030
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Specification

The 4-Pyridinecarboxamide,N-(2-aminophenyl)- is an organic compound with the formula C12H11N3O. The IUPAC name of this chemical is N-(2-aminophenyl)pyridine-4-carboxamide. With the CAS registry number 105101-25-5, it is also named as N-(2-Aminophenyl)isonicotinamide. In addition, the molecular weight is 213.24.

The other characteristics of 4-Pyridinecarboxamide,N-(2-aminophenyl)- can be summarized as: (1)ACD/LogP: 0.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.16; (4)ACD/LogD (pH 7.4): 0.17; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 28.74; (8)ACD/KOC (pH 7.4): 29.6; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.697; (13)Molar Refractivity: 63.15 cm3; (14)Molar Volume: 163.8 cm3; (15)Polarizability: 25.03×10-24 cm3; (16)Surface Tension: 65.9 dyne/cm; (17)Enthalpy of Vaporization: 55.39 kJ/mol; (18)Vapour Pressure: 0.000515 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Tautomer Count: 2; (21)Exact Mass: 213.090212; (22)MonoIsotopic Mass: 213.090212; (23)Topological Polar Surface Area: 68; (24)Heavy Atom Count: 16; (25)Complexity: 238.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(Nc1ccccc1N)c2ccncc2
2. InChI:InChI=1/C12H11N3O/c13-10-3-1-2-4-11(10)15-12(16)9-5-7-14-8-6-9/h1-8H,13H2,(H,15,16) 
3. InChIKey:QBPHVELTLHFPNF-UHFFFAOYAL
4. Std. InChI:InChI=1S/C12H11N3O/c13-10-3-1-2-4-11(10)15-12(16)9-5-7-14-8-6-9/h1-8H,13H2,(H,15,16) 
5. Std. InChIKey:QBPHVELTLHFPNF-UHFFFAOYSA-N