Metabolite S-4'-hydroxybupropion

Name
S-4'-hydroxybupropion
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 255.74
Monoisotopic: 255.1026065
Chemical Formula
C13H18ClNO2
InChI Key
LSZBTGUSYVNVLH-QMMMGPOBSA-N
InChI
InChI=1S/C13H18ClNO2/c1-8(15-13(2,3)4)12(17)9-5-6-11(16)10(14)7-9/h5-8,15-16H,1-4H3/t8-/m0/s1
IUPAC Name
(2S)-2-(tert-butylamino)-1-(3-chloro-4-hydroxyphenyl)propan-1-one
SMILES
C[C@H](NC(C)(C)C)C(=O)C1=CC(Cl)=C(O)C=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ue9-0390000000-dc6d4d546809c4ab0969
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-e99e2451d77df5248b59
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ul0-8940000000-63679301ac560aa610f6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-3690000000-2e2c7a471315e824c8a2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9500000000-0a7177a87f894fd0b22b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9600000000-ce7bed82ee8a43ec8423
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-165.14743
predicted
DeepCCS 1.0 (2019)
[M+H]+167.50545
predicted
DeepCCS 1.0 (2019)
[M+Na]+173.59857
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.189 mg/mLALOGPS
logP2.93ALOGPS
logP1.88Chemaxon
logS-3.1ALOGPS
pKa (Strongest Acidic)6.12Chemaxon
pKa (Strongest Basic)8.32Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area49.33 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity69.68 m3·mol-1Chemaxon
Polarizability27.06 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon