Metabolite 6-fluorodopamine F 18

Name
6-fluorodopamine F 18
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
S30483Y0LT
CAS number
Not Available
Weight
Average: 170.174
Monoisotopic: 170.072091233
Chemical Formula
C8H10FNO2
InChI Key
WPKXGJXEAGYSBQ-RVRFMXCPSA-N
InChI
InChI=1S/C8H10FNO2/c9-6-4-8(12)7(11)3-5(6)1-2-10/h3-4,11-12H,1-2,10H2/i9-1
IUPAC Name
4-(2-aminoethyl)-5-(¹⁸F)fluorobenzene-1,2-diol
SMILES
NCCC1=CC(O)=C(O)C=C1[18F]
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-1910551c476c8eddd1c5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-18b7b50f6ff19c56bf68
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-052r-0900000000-3a62c24407a76e52e3e2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uk9-1900000000-6d4f9607783863f334c5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000j-9700000000-8ca3e0eceebe84e84fa8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-9200000000-2a78138004ce0e8a3328
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
ChemSpider
396470
Predicted Properties
PropertyValueSource
Water Solubility8.69 mg/mLALOGPS
logP-0.25ALOGPS
logP0.051Chemaxon
logS-1.3ALOGPS
pKa (Strongest Acidic)8.74Chemaxon
pKa (Strongest Basic)9.78Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area66.48 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity43.46 m3·mol-1Chemaxon
Polarizability16.3 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon