9-Azabicyclo(3.3.1)nonane, 9-(2-hydroxyethyl)-, o-methylbenzilate
Basic information
- CAS
6606-06-0- Standard SMILES
Cc1ccccc1C(O)(C(=O)OCCN1C2CCCC1CCC2)c1ccccc1- InChIKey
GHPSEOBXICWHIS-UHFFFAOYSA-N- Molecular formula
- C25H31NO3
- Average molar mass
- 393.5 g/mol
- Monoisotopic mass
- 393.23039385
Names & identifiers
- Preferred name
- 9-Azabicyclo(3.3.1)nonane, 9-(2-hydroxyethyl)-, o-methylbenzilate
- IUPAC
- 2-(9-azabicyclo[3.3.1]nonan-9-yl)ethyl 2-hydroxy-2-(2-methylphenyl)-2-phenylacetate
- English name
- 2-Methylbenzilic acid=2-(9-azabicyclo[3.3.1]nonan-9-yl)ethyl ester
- Molecular formula
- C25H31NO3
- Molecular weight
- 393.52
Names & synonyms
KSD 23916606-06-0BRN 16650979-(2-Hydroxyethyl)-9-azabicyclo(3.3.1)nonane o-methylbenzilate9-Azabicyclo(3.3.1)nonane, 9-(2'-methylbenziloyloxyethyl)-9-AZABICYCLO(3.3.1)NONANE, 9-(2-HYDROXYETHYL)-, o-METHYLBENZILATEN-(omega-Hydroxyethyl)-norgranatan alpha-hydroxy-alpha-(2-methyldiphenylacetyl)esterN-(omega-Hydroxyethyl)-norgranatan alpha-hydroxy-alpha-(2-methyldiphenylacetyl)ester [German]RefChem:312973DTXSID809845362-(9-Azabicyclo[3.3.1]nonan-9-yl)ethyl hydroxy(2-methylphenyl)(phenyl)acetate2-(9-Azabicyclo[3.3.1]nonan-9-yl)ethyl hydroxy(2-methylphenyl)phenylacetate
Show more names
KSD-23912-Methylbenzilic acid=2-(9-azabicyclo[3.3.1]nonan-9-yl)ethyl esterBenzeneacetic acid, α-hydroxy-2-methyl-α-phenyl-, 2-(9-azabicyclo[3.3.1]non-9-yl)ethyl ester
Database identifiers
- CAS
6606-06-0- PubChem CID
- 23082
- DTXSID
DTXSID80984536- Nikkaji
- J55.401D
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 49.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 524
Physicochemical properties
- Boiling point
- 503.1 · 503.1±29.0 °C(Predicted)
- Density
- 1.143 · 1.143±0.06 g/cm3(Predicted)
- pka
- 11.35 · 11.35±0.29(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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