1-(Nitromethyl)cyclohexaneacetic Acid-d4 Methyl Ester
Basic information
- CAS
1246815-71-3- Standard SMILES
[2H]C([2H])(C(=O)OC)C1(C([2H])([2H])[N+](=O)[O-])CCCCC1- InChIKey
PYFQWDMBAIDELB-OSEHSPPNSA-N- Molecular formula
- C10H17NO4
- Average molar mass
- 219.27 g/mol
- Monoisotopic mass
- 219.14086501
Names & identifiers
- Preferred name
- 1-(Nitromethyl)cyclohexaneacetic Acid-d4 Methyl Ester
- IUPAC
- methyl 2,2-dideuterio-2-[1-[dideuterio(nitro)methyl]cyclohexyl]acetate
- English name
- PYFQWDMBAIDELB-OSEHSPPNSA-N
- Molecular formula
- C10H13D4NO4
- Molecular weight
- 219.270927112
Names & synonyms
1-(Nitromethyl)cyclohexaneacetic Acid-d4 Methyl Ester1246815-71-3DTXSID701380527methyl 2,2-dideuterio-2-[1-[dideuterio(nitro)methyl]cyclohexyl]acetatePYFQWDMBAIDELB-OSEHSPPNSA-N
Database identifiers
- CAS
1246815-71-3- PubChem CID
- 71751065
- DTXSID
DTXSID701380527
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 72.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 240
Physicochemical properties
- solubility
- soluble in Dichloromethane, Ethyl Acetate,
- form
- Liquid
- color
- Clear
Chemistry & industry
Applications
UsesIntermediate in the preparation of labelled Gabapentin.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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