9-Azabicyclo(3.3.1)nonan-3-beta-ol, 9-benzyl-, benzilate
Basic information
- CAS
1927-15-7- Standard SMILES
O=C(OC1CC2CCCC(C1)N2Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1- InChIKey
ARUBUBJNDDZSTJ-UHFFFAOYSA-N- Molecular formula
- C29H31NO3
- Average molar mass
- 441.6 g/mol
- Monoisotopic mass
- 441.23039385
Names & identifiers
- Preferred name
- 9-Azabicyclo(3.3.1)nonan-3-beta-ol, 9-benzyl-, benzilate
- IUPAC
- (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl) 2-hydroxy-2,2-diphenylacetate
- English name
- Benzilic acid (1β,5β)-9-benzyl-9-azabicyclo[3.3.1]nonan-3β-yl ester
- Molecular formula
- C29H31NO3
- Molecular weight
- 441.56
Names & synonyms
KSD 24811927-15-7BRN 15570249-Benzyl-9-azabicyclo(3.3.1)nonan-3-beta-ol benzilate9-AZABICYCLO(3.3.1)NONAN-3-beta-OL, 9-BENZYL-, BENZILATEN-Benzyl-norgranatan-3-ol beta-(alpha-hydroxy-alpha-diphenylacetyl) ester [German]N-Benzyl-norgranatan-3-ol beta-(alpha-hydroxy-alpha-diphenylacetyl) esterRefChem:312954Benzilic acid (1beta,5beta)-9-benzyl-9-azabicyclo[3.3.1]nonan-3beta-yl ester(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl) 2-hydroxy-2,2-diphenylacetateDTXSID409409369-Benzyl-9-azabicyclo[3.3.1]nonan-3-yl hydroxy(diphenyl)acetate
Show more names
KSD-2481Benzilic acid (1β,5β)-9-benzyl-9-azabicyclo[3.3.1]nonan-3β-yl esterBenzeneacetic acid, α-hydroxy-α-phenyl-, 9-(phenylmethyl)-9-azabicyclo[3.3.1]non-3-yl ester, exo- (9CI)
9-Benzyl-9-azabicyclo[3.3.1]nonan-3-yl hydroxydi(phenyl)acetate
Database identifiers
- CAS
1927-15-7- PubChem CID
- 15992
- DTXSID
DTXSID40940936
Properties
Computed structural properties
- XLogP
- 5.7
- Topological polar surface area
- 49.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 601
Physicochemical properties
- Boiling point
- 539.9 · 539.9±39.0 °C(Predicted)
- Density
- 1.22 · 1.22±0.1 g/cm3(Predicted)
- pka
- 11.29 · 11.29±0.29(Predicted)
- Toxicity
- 50 subcutaneous · LD50 subcutaneous in mouse: 330mg/kg
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LD50 subcutaneous in mouse: 330mg/kg
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…