alpha-Cyclopentylmandelic acid, (-)-
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Basic information
- CAS
64471-43-8- Standard SMILES
O=C(O)[C@@](O)(c1ccccc1)C1CCCC1- InChIKey
WFLUEQCOAQCQLP-CYBMUJFWSA-N- Molecular formula
- C13H16O3
- Average molar mass
- 220.26 g/mol
- Monoisotopic mass
- 220.10994437
Names & identifiers
- Preferred name
- alpha-Cyclopentylmandelic acid, (-)-
- IUPAC
- (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetic acid
- English name
- (S)-2-cyclopentyl-2-hydroxy-2-phenylacetic acid
- Molecular formula
- C13H16O3
- Molecular weight
- 220.26
Names & synonyms
64471-43-8alpha-Cyclopentylmandelic acid, (-)-UNII-E3DQW44KMUE3DQW44KMU.ALPHA.-CYCLOPENTYLMANDELIC ACID, (-)-BENZENEACETIC ACID, .ALPHA.-CYCLOPENTYL-.ALPHA.-HYDROXY-, (.ALPHA.S)-BENZENEACETIC ACID, .ALPHA.-CYCLOPENTYL-.ALPHA.-HYDROXY-, (S)-RefChem:199451BENZENEACETIC ACID, ALPHA-CYCLOPENTYL-ALPHA-HYDROXY-, (S)-BENZENEACETIC ACID, ALPHA-CYCLOPENTYL-ALPHA-HYDROXY-, (ALPHAS)-(S)-2-cyclopentyl-2-hydroxy-2-phenylacetic acid(2S)-2-cyclopentyl-2-hydroxy-2-phenylacetic acid
Show more names
(S)-2-cyclopentyl-2-phenylpropanoic acidGlycopyrronium Bromide EP Impurity J (S-Isomer)Benzeneacetic acid, α-cyclopentyl-α-hydroxy-, (αS)-
(2~{S})-2-cyclopentyl-2-oxidanyl-2-phenyl-ethanoic acidSCHEMBL2062949(-)-alpha-cyclopentylmandelic acidMFCD26406358CS-0120802Q27276819VCQ
Database identifiers
- CAS
64471-43-8- PubChem CID
- 948619
- UNII
- E3DQW44KMU
- Nikkaji
- J2.183.870E
Properties
Computed structural propertiesFilling in
- XLogP
- 2.5
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 252
Physicochemical properties
- Melting point
- 123 · 123-124 °C
- Boiling point
- 395.6 · 395.6±22.0 °C(Predicted)
- Density
- 1.247 · 1.247±0.06 g/cm3(Predicted)
- pka
- 3.53 · 3.53±0.25(Predicted)
- FDA UNII
- 3 DQW44KMU · E3DQW44KMU
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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