Basic information
- CAS
101710-92-3- Standard SMILES
CC1C(OC(=O)C(O)(c2ccccc2)C2CC2)C2CCN1CC2- InChIKey
NGPCIRTYPXETNI-UHFFFAOYSA-N- Molecular formula
- C19H25NO3
- Average molar mass
- 315.4 g/mol
- Monoisotopic mass
- 315.18344366
Names & identifiers
- Preferred name
- mandelic acid, alpha-cyclopropyl-, 2-methyl-3-quinuclidinyl ester, (mixed isomer)
- IUPAC
- (2-methyl-1-azabicyclo[2.2.2]octan-3-yl) 2-cyclopropyl-2-hydroxy-2-phenylacetate
- English name
- MANDELIC ACID, alpha-CYCLOPROPYL-, 2-METHYL-3-QUINUCLIDINYL ESTER, (mi xed isomer
- Molecular formula
- C19H25NO3
- Molecular weight
- 315.41
Names & synonyms
101710-92-3RefChem:351927DTXSID109065492-Methyl-1-azabicyclo[2.2.2]octan-3-yl cyclopropyl(hydroxy)(phenyl)acetate2-Methyl-1-azabicyclo[2.2.2]octan-3-yl cyclopropyl(hydroxy)phenylacetate(7-Methyl-1-azabicyclo[2.2.2]octan-8-yl)2-cyclopropyl-2-hydroxy-2-phenylacetateMANDELIC ACID, alpha-CYCLOPROPYL-, 2-METHYL-3-QUINUCLIDINYL ESTER, (mi xed isomerBenzeneacetic acid, α-cyclopropyl-α-hydroxy-, 2-methyl-1-azabicyclo[2.2.2]oct-3-yl ester
Database identifiers
- CAS
101710-92-3- PubChem CID
- 58798
- DTXSID
DTXSID10906549
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 49.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 450
Physicochemical properties
- Boiling point
- 451.1 · 451.1±35.0 °C(Predicted)
- Density
- 1.22 · 1.22±0.1 g/cm3(Predicted)
- pka
- 12.02 · 12.02±0.29(Predicted)
Chemistry & industry
Suppliers2 total
HONEST JOY HOLDINGS LIMITED[email protected]
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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