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871307-18-5

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Basic Information
CAS No.: 871307-18-5
Name: 4-[(3-Chloro-4-fluorophenyl)amino]-6-[(3-pyridinylmethyl)amino]-1,7-naphthyridine-3-carbonitrile
Article Data: 3
Molecular Structure:
Molecular Structure of 871307-18-5 (4-[(3-Chloro-4-fluorophenyl)amino]-6-[(3-pyridinylmethyl)amino]-1,7-naphthyridine-3-carbonitrile)
Formula: C21H14ClFN6
Molecular Weight: 404.834
Synonyms: 4-(3-chloro-4-fluorophenylamino)-6-(pyridin-3-ylmethylamino)-1,7-naphthyridine-3-carbonitrile;4-[(3-Chloro-4-fluorophenyl)amino]-6-[(3-pyridinylmethyl)amino]-1,7-naphthyridine-3-carbonitrile
Density: 1.45g/cm3
Boiling Point: 616.318 °C at 760 mmHg
Flash Point: 326.537 °C
PSA: 86.52000
LogP: 5.19068
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Specification

The 4-[(3-Chloro-4-fluorophenyl)amino]-6-[(3-pyridinylmethyl)amino]-1,7-naphthyridine-3-carbonitrile, with CAS registry number 871307-18-5, has the systematic name of 4-[(3-chloro-4-fluorophenyl)amino]-6-[(pyridin-3-ylmethyl)amino]-1,7-naphthyridine-3-carbonitrile. And the chemical formula of this chemical is C21H14ClFN6.

Physical properties about this chemical are: (1)ACD/LogP: 1.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 93; (6)ACD/BCF (pH 7.4): 113; (7)ACD/KOC (pH 5.5): 847; (8)ACD/KOC (pH 7.4): 1024; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 86.52 Å2; (13)Index of Refraction: 1.71; (14)Molar Refractivity: 108.56 cm3; (15)Molar Volume: 277.925 cm3; (16)Polarizability: 43.037×10-24cm3; (17)Surface Tension: 79.449 dyne/cm; (18)Enthalpy of Vaporization: 91.416 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
(1)SMILES: Fc1ccc(cc1Cl)Nc2c(C#N)cnc3c2cc(nc3)NCc4cccnc4
(2)InChI: InChI=1/C21H14ClFN6/c22-17-6-15(3-4-18(17)23)29-21-14(8-24)11-26-19-12-28-20(7-16(19)21)27-10-13-2-1-5-25-9-13/h1-7,9,11-12H,10H2,(H,26,29)(H,27,28)
(3)InChIKey: NMEUKWOOQOHUNA-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C21H14ClFN6/c22-17-6-15(3-4-18(17)23)29-21-14(8-24)11-26-19-12-28-20(7-16(19)21)27-10-13-2-1-5-25-9-13/h1-7,9,11-12H,10H2,(H,26,29)(H,27,28)
(5)Std. InChIKey: NMEUKWOOQOHUNA-UHFFFAOYSA-N