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Inherent Properties, Identifiers and References
ChemSpider ID: 4805172
Empirical Formula: C12H21N2O5S299Tc
Molecular Weight: 436.3418
Nominal Mass: 436 Da
Average Mass: 436.3418 Da
Monoisotopic Mass: 435.995441 Da
Quick Links: Permalink Similar Isomers
Systematic Name: (2R)-3-ethoxy-2-[2-[(1R)-2-ethoxy-2-oxo-1-(sulfidomethyl)ethyl]az​anidylethylamino]-3-oxo-propane-1-thiolate; oxotechnetium
SMILES:
InChI: InChI=1/C12H23N2O4S2.O.Tc/c1-3-17-11(15)9(7-19)13-5-6-14-10(8-20)​12(16)18-4-2;;/h9-10,13,19-20H,3-8H2,1-2H3;;/q-1;;+3/p-2/t9-,10-;​;/m0../s1/i;;1+1/rC12H23N2O4S2.OTc/c1-3-17-11(15)9(7-19)13-5-6-14​-10(8-20)12(16)18-4-2;1-2/h9-10,13,19-20H,3-8H2,1-2H3;/q-1;+3/p-2​/t9-,10-;/m0./s1/i;2+1
InChIKey: XJZVKNHAUIDRQS-DMSGPZSKFX
Associated Data Sources and Commercial Suppliers
Names and Synonyms

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[99mTc]-E​CD

ECD-[99mT​c]

Neurolite

Technetiu​m (99mTc)​ bicisate

Technetiu​m Tc99m b​icisate

Database ID(s)

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(Details...) Predicted Properties
LogP: ACD/LogP: 3.61
# of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): 2.56 ACD/LogD (pH 7.4): 3.55
ACD/BCF (pH 5.5): 28.98 ACD/BCF (pH 7.4): 281.55
ACD/KOC (pH 5.5): 194.45 ACD/KOC (pH 7.4): 1889.44
#H bond acceptors: 6 #H bond donors: 2
#Freely Rotating Bonds: 15 Polar Surface Area: 145.47 Å2
Index of Refraction: Molar Refractivity: cm3
Molar Volume: cm3 Polarizability: 10-24cm3
Surface Tension: dyne/cm Density: g/cm3
Flash Point: 222.4 °C Enthalpy of Vaporization: 70.18 kJ/mol
Boiling Point: 444.1 °C at 760 mmHg Vapour Pressure: 4.41E-08 mmHg at 25°C
(Details...) Feedback
DateSeverityStatusFeedback
7/2/2008 9:03:26 PMNormalDeprecateDeprecate record
Verdict: Acknowledged request to deprecate