Basic information
- CAS
2002-31-5- Standard SMILES
O=C(OCCCN1C2CCCC1CCC2)C(O)(c1ccccc1)c1ccccc1- InChIKey
UPWZIUPEFMORMU-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-(3-hydroxypropyl)-, benzilate
- IUPAC
- 3-(9-azabicyclo[3.3.1]nonan-9-yl)propyl 2-hydroxy-2,2-diphenylacetate
- English name
- α-Hydroxy-α-phenylbenzeneacetic acid 3-(9-azabicyclo[3.3.1]nonan-9-yl)propyl ester
- Molecular formula
- C25H31NO3
- Molecular weight
- 393.52
Names & synonyms
KSD 2242BRN 16639202002-31-59-AZABICYCLO(3.3.1)NONANE, 9-(3-HYDROXYPROPYL)-, BENZILATE9-Azabicyclo(3.3.1)nonane, 9-(benziloyloxypropyl)-9-(3-Hydroxypropyl)-9-azabicyclo(3.3.1)nonane benzilateDTXSID50173839N-(omega-Hydroxypropyl)-norgranatan alpha-hydroxy-alpha-diphenylacetyl ester [German]N-(omega-Hydroxypropyl)-norgranatan alpha-hydroxy-alpha-diphenylacetyl esterRefChem:312977DTXCID20963303-(9-Azabicyclo[3.3.1]nonan-9-yl)propyl hydroxydi(phenyl)acetate
Show more names
KSD-2342α-Hydroxy-α-phenylbenzeneacetic acid 3-(9-azabicyclo[3.3.1]nonan-9-yl)propyl esterBenzeneacetic acid, α-hydroxy-α-phenyl-, 3-(9-azabicyclo[3.3.1]non-9-yl)propyl ester
Database identifiers
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 49.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 484
Physicochemical properties
- Toxicity
- 50 subcutaneous · LD50 subcutaneous in mouse: 130mg/kg
Safety & regulation
Safety data
- Toxicity
- LD50 subcutaneous in mouse: 130mg/kg
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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