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Search term: GTQXPCWVIUCJCK-UHFFFAOYAK
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Inherent Properties, Identifiers and References
ChemSpider ID: 60744
Empirical Formula: C13H25B5N2O12
Molecular Weight: 455.3988
Nominal Mass: 456 Da
Average Mass: 455.3988 Da
Monoisotopic Mass: 456.187279 Da
Systematic Name: 2-diethylaminoethyl 4-aminobenzoate; oxoborinic acid
SMILES: O=C(OCCN(CC)CC)c1ccc(N)cc1.O=BO.O=BO.O=BO.O=BO.O=BO
InChI: InChI=1/C13H20N2O2.5BHO2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8​-6-11;5*2-1-3/h5-8H,3-4,9-10,14H2,1-2H3;5*2H
InChIKey: GTQXPCWVIUCJCK-UHFFFAOYAK
Std. InChI: InChI=1S/C13H20N2O2.5BHO2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)​8-6-11;5*2-1-3/h5-8H,3-4,9-10,14H2,1-2H3;5*2H
Std. InChIKey: GTQXPCWVIUCJCK-UHFFFAOYSA-N
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205-732-6 [EINECS/ELINCS]

ACD/LogP: 2.36 # of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): -0.65 ACD/LogD (pH 7.4): 0.52
ACD/BCF (pH 5.5): 1 ACD/BCF (pH 7.4): 1
ACD/KOC (pH 5.5): 1 ACD/KOC (pH 7.4): 6.67
#H bond acceptors: 4 #H bond donors: 2
#Freely Rotating Bonds: 8 Polar Surface Area: 32.78 Å2
Index of Refraction: Molar Refractivity: cm3
Molar Volume: cm3 Polarizability: 10-24cm3
Surface Tension: dyne/cm Density: g/cm3
Flash Point: 179.8 °C Enthalpy of Vaporization: 62.09 kJ/mol
Boiling Point: 373.6 °C at 760 mmHg Vapour Pressure: 8.84E-06 mmHg at 25°C