Molecule structure of Dicarboxydine (CAS NO.73758-56-2):
IUPAC Name: 4-[2-Amino-4-[3-amino-4-(4-hydroxy-4-oxobutoxy)phenyl]phenoxy]butanoic acid
Molecular Weight: 388.41436 g/mol
Molecular Formula: C20H24N2O6
Density: 1.314 g/cm3
Boiling Point: 744.3 °C at 760 mmHg
Flash Point: 403.9 °C
Index of Refraction: 1.618
Molar Refractivity: 103.6 cm3
Molar Volume: 295.5 cm3
Polarizability: 41.07×10-24 cm3
Surface Tension: 61.5 dyne/cm
Enthalpy of Vaporization: 113.89 kJ/mol
Vapour Pressure: 2.89E-23 mmHg at 25 °C
XLogP3-AA: 1.8
H-Bond Donor: 4
H-Bond Acceptor: 8
Rotatable Bond Count: 11
Exact Mass: 388.163437
MonoIsotopic Mass: 388.163437
Topological Polar Surface Area: 145
Heavy Atom Count: 28
Complexity: 459
Canonical SMILES: C1=CC(=C(C=C1C2=CC(=C(C=C2)OCCCC(=O)O)N)N)OCCCC(=O)O
InChI: InChI=1S/C20H24N2O6/c21-15-11-13(5-7-17(15)27-9-1-3-19(23)24)14-6-8-18(16(22)12-14)28-10-2-4-20(25)26/h5-8,11-12H,1-4,9-10,21-22H2,(H,23,24)(H,25,26)
InChIKey of Dicarboxydine (CAS NO.73758-56-2): FFTZKJNDWLEIQY-UHFFFAOYSA-N
Questionable carcinogen with experimental tumorigenic data. When heated to decomposition it emits toxic fumes of NOx.
Dicarboxydine (CAS NO.73758-56-2) is also named as gamma,gamma'-,3,3'-Benzidine dioxydibutyric acid ; Butyric acid, 4,4'-(3,3'-diamino-p,p'-biphenylenedioxy)di- .
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