9-Azabicyclo(3.3.1)nonane, 9-(2-hydroxypropyl)-, benzilate
Basic information
- CAS
6606-04-8- Standard SMILES
CC(CN1C2CCCC1CCC2)OC(=O)C(O)(c1ccccc1)c1ccccc1- InChIKey
VXJHNWQRVGWJIG-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-hydroxypropyl)-, benzilate
- IUPAC
- 1-(9-azabicyclo[3.3.1]nonan-9-yl)propan-2-yl 2-hydroxy-2,2-diphenylacetate
- English name
- Hydroxydiphenylacetic acid=2-(9-azabicyclo[3.3.1]nonan-9-yl)-1-methylethyl ester
- Molecular formula
- C25H31NO3
- Molecular weight
- 393.52
Names & synonyms
KSD 23686606-04-89-(2-Hydroxypropyl)-9-azabicyclo(3.3.1)nonane benzilate9-Azabicyclo(3.3.1)nonane, 9-(2-benziloyloxypropyl)-9-AZABICYCLO(3.3.1)NONANE, 9-(2-HYDROXYPROPYL)-, BENZILATEN-(2-Hydroxypropyl)-norgranatan alpha-hydroxy-alpha-diphenylacetyl ester [German]N-(2-Hydroxypropyl)-norgranatan alpha-hydroxy-alpha-diphenylacetyl esterRefChem:312976DTXSID609845341-(9-Azabicyclo[3.3.1]nonan-9-yl)propan-2-yl hydroxy(diphenyl)acetate1-(9-Azabicyclo[3.3.1]nonan-9-yl)propan-2-yl hydroxydi(phenyl)acetateKSD-2368
Show more names
1-(9-azabicyclo[3.3.1]nonan-9-yl)propan-2-yl 2-hydroxy-2,2-diphenylacetateHydroxydiphenylacetic acid=2-(9-azabicyclo[3.3.1]nonan-9-yl)-1-methylethyl esterAcetic acid, hydroxydiphenyl-, 2-(9-azabicyclo[3.3.1]non-9-yl)-1-methylethyl ester (8CI)
Database identifiers
- CAS
6606-04-8- PubChem CID
- 23080
- DTXSID
DTXSID60984534- Nikkaji
- J55.402B
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
- 498
Physicochemical properties
- Boiling point
- 493.2 · 493.2±24.0 °C(Predicted)
- Density
- 1.141 · 1.141±0.06 g/cm3(Predicted)
- pka
- 11.3 · 11.30±0.29(Predicted)
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