MD 770222
Basic information
- CAS
70133-35-6- Standard SMILES
N#Cc1cccc(COc2ccc(N3CC(CO)OC3=O)cc2)c1- InChIKey
PICCEPOEDPVTBS-UHFFFAOYSA-N- Molecular formula
- C18H16N2O4
- Average molar mass
- 324.3 g/mol
- Monoisotopic mass
- 324.111007
Overview
metabolite of cimoxatone
Names & identifiers
- Preferred name
- MD 770222
- IUPAC
- 3-[[4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenoxy]methyl]benzonitrile
- English name
- MD 770222
- Molecular formula
- C18H16N2O4
- Molecular weight
- 324.33
Names & synonyms
MD 77022270133-35-6MD-770222RefChem:1561113-((4-(5-(Hydroxymethyl)-2-oxo-3-oxazolidinyl)phenoxy)methyl)benzonitrile3-[[4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenoxy]methyl]benzonitrile3-({4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenoxy}methyl)benzonitrileBRN 1164952orb2802355DTXSID70990368Benzonitrile, 3-((4-(5-(hydroxymethyl)-2-oxo-3-oxazolidinyl)phenoxy)methyl)-PD163449
Show more names
3-[[4-[5-(Hydroxymethyl)-2-oxo-3-oxazolidinyl]phenoxy]methyl]benzonitrileBenzonitrile, 3-[[4-[5-(hydroxymethyl)-2-oxo-3-oxazolidinyl]phenoxy]methyl]-
CS-0086573T2016123-[4-(3-cyanophenylmethoxy)-phenyl]-5-(hydroxymethyl)-2-oxazolidinone
Database identifiers
- CAS
70133-35-6- PubChem CID
- 129805
- DTXSID
DTXSID70990368- Nikkaji
- J325.944G
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 82.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 481
Physicochemical properties
- Boiling point
- 542.7 · 542.7±35.0 °C(Predicted)
- Density
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- pka
- 14.05 · 14.05±0.10(Predicted)
Chemistry & industry
Applications
DescriptionMD 770222 is a metabolite of cimoxatone that inhibits the deamination of noradrenaline.
UsesMD 770222, a major plasma O-demethyl metabolite of Cimoxatone (HY-15386), is an orally active, selective and reversible MAO A inhibitor. MD 770222 shows less potent than Cimoxatone[1].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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