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845307-48-4

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Basic Information
CAS No.: 845307-48-4
Name: RARECHEM AL BK 0816
Molecular Structure:
Molecular Structure of 845307-48-4 (RARECHEM AL BK 0816)
Formula: C16H12N2O4
Molecular Weight: 296.282
Synonyms: RARECHEM AL BK 0816;3,3'-[2,2'-BIPYRIDINE]-4,4'-DIYLBIS-(2E,2'E)-2-PROPENOIC ACID;
Density: 1.395g/cm3
Boiling Point: 600.6 °C at 760 mmHg
Flash Point: 317 °C
PSA: 100.38000
LogP: 2.33920
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Specification

The 2,2'-Bipyridine-4,4'-dipropenoic acid with cas registry number of 845307-48-4, has the systematic name of 2-propenoic acid, 3,3'-[2,2'-bipyridine]-4,4'-diylbis-. It is also called 2-propenoic acid, 3,3'-[2,2'-bipyridine]-4,4'-diylbis-.

Physical properties about this chemical are: (1)ACD/LogP: 1.67; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 6; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 100.38 Å2; (11)Index of Refraction: 1.698; (12)Molar Refractivity: 81.93 cm3; (13)Molar Volume: 212.3 cm3; (14)Polarizability: 32.48×10-24cm3; (15)Surface Tension: 71.9 dyne/cm; (16)Enthalpy of Vaporization: 94.01 kJ/mol; (17)Vapour Pressure: 2.82E-15 mmHg at 25°C .

You can still convert the following datas into molecular structure: 
(1)SMILES:c1cnc(cc1C=CC(=O)O)c2cc(ccn2)C=CC(=O)O
(2)InChI:InChI=1/C16H12N2O4/c19-15(20)3-1-11-5-7-17-13(9-11)14-10-12(6-8-18-14)2-4-16(21)22/h1-10H,(H,19,20)(H,21,22)(3)InChIKey:BGCBZIDRQDDEPO-UHFFFAOYAR
(4)Std. InChI:InChI=1S/C16H12N2O4/c19-15(20)3-1-11-5-7-17-13(9-11)14-10-12(6-8-18-14)2-4-16(21)22/h1-10H,(H,19,20)(H,21,22)
(5)Std. InChIKey:BGCBZIDRQDDEPO-UHFFFAOYSA-N