Clavulanic Acid Methyl-d3 Ester
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Basic information
- CAS
1821757-56-5- Standard SMILES
[2H]C([2H])([2H])OC(=O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21- InChIKey
HTABQNQMGKGBDT-QEYUTSQOSA-N- Molecular formula
- C9H11NO5
- Average molar mass
- 216.21 g/mol
- Monoisotopic mass
- 216.08255269
Names & identifiers
- Preferred name
- Clavulanic Acid Methyl-d3 Ester
- IUPAC
- trideuteriomethyl (2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
- English name
- [2R-(2α,3Z,5α)]- 3-(2-Hydroxyethylidene)-7-oxo-4-oxa- 1-azabicyclo[3.2.0]heptane-2-carboxylic Acid Methyl-d3 Ester
- Molecular formula
- C9H8D3NO5
- Molecular weight
- 216.21
Names & synonyms
Clavulanic Acid Methyl-d3 Ester1821757-56-5Clavulanic acid methyl ester-d3(2R,3Z,5R)-3-(2-Hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic Acid Methyl-d3 Ester; [2R-(2a,3Z,5a)]- 3-(2-Hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic Acid Methyl-d3 Ester; Methyl-d3 Clavulanate;HY-143527SCS-0373521(2R,3Z,5R)-3-(2-Hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic Acid Methyl-d3 Ester; [2R-(2? inverted exclamation markA,3Z,5? inverted exclamation markA)]- 3-(2-Hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic Acid Methyl-d3 EsterClavulanate Potassium Impurity 24-d3methyl-13C-d3 (2R,5R,Z)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate(2R,3Z,5R)-3-(2-Hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic Acid Methyl-d3 Ester[2R-(2α,3Z,5α)]- 3-(2-Hydroxyethylidene)-7-oxo-4-oxa- 1-azabicyclo[3.2.0]heptane-2-carboxylic Acid Methyl-d3 Ester
Database identifiers
- CAS
1821757-56-5- PubChem CID
- 162641572
Properties
Computed structural propertiesFilling in
- XLogP
- -0.9
- Topological polar surface area
- 76.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 337
Physicochemical properties
- Boiling point
- 425.644 · 425.644±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.467 · 1.467±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Oil
- pka
- 13.43 · 13.430±0.10(predicted)
- color
- Pale Yellow to Light Yellow
Chemistry & industry
Applications
UsesLabelled Clavulanic Acid Methyl Ester (C563770). Clavulanic Acid Methyl Ester is a substituted Clavulanic acid (C563750) as β-lactamase inhibitor.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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