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4,6-Diamino-2-bromonicotinonitrile

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Name

4,6-Diamino-2-bromonicotinonitrile

EINECS 255-872-7
CAS No. 42530-03-0 Density 1.88 g/cm3
PSA 88.72000 LogP 2.04258
Solubility N/A Melting Point N/A
Formula C6H5BrN4 Boiling Point 503.5 °C at 760 mmHg
Molecular Weight 213.037 Flash Point 258.3 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 42530-03-0 (4,6-Diamino-2-bromonicotinonitrile) Hazard Symbols N/A
Synonyms

2,4-Diamino-5-cyano-6-bromopyridine;

Article Data 5

4,6-Diamino-2-bromonicotinonitrile Specification

The 4, 6-Diamino-2-bromonicotinonitrile, with the CAS registry number of 42530-03-0, is also known as 2, 4-Diamino-5-cyano-6-bromopyridine. Its EINECS registry number is 255-872-7. This chemical's molecular formula is C6H5BrN4 and molecular weight is 213.0347. What's more, its IUPAC name is 4, 6-Diamino-2-bromopyridine-3-carbonitrile.

Physical properties about 4, 6-Diamino-2-bromonicotinonitrile are: (1)ACD/LogP: 3.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.09; (4)ACD/LogD (pH 7.4): 3.09; (5)ACD/BCF (pH 5.5): 130.61; (6)ACD/BCF (pH 7.4): 130.66; (7)ACD/KOC (pH 5.5): 1138.09; (8)ACD/KOC (pH 7.4): 1138.54; (9)#H bond acceptors: 4; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 43.16 Å2; (13)Index of Refraction: 1.709; (14)Molar Refractivity: 44.07 cm3; (15)Molar Volume: 112.9 cm3; (16)Surface Tension: 98.2 dyne/cm; (17)Density: 1.88 g/cm3; (18)Flash Point: 258.3 °C; (19)Enthalpy of Vaporization: 77.27 kJ/mol; (20)Boiling Point: 503.5 °C at 760 mmHg; (21)Vapour Pressure: 2.9E-10 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: N#Cc1c(cc(nc1Br)N)N
(2) InChI: InChI=1/C6H5BrN4/c7-6-3(2-8)4(9)1-5(10)11-6/h1H,(H4,9,10,11)
(3) InChIKey: NKXPRYBNUGINBZ-UHFFFAOYAU

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