Cyclopentolate (CHEM022213)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 18:24:06 UTC
Update Date2016-11-09 01:17:27 UTC
Accession NumberCHEM022213
Identification
Common NameCyclopentolate
ClassSmall Molecule
DescriptionA parasympatholytic anticholinergic used solely to obtain mydriasis or cycloplegia.
Contaminant Sources
  • HMDB Contaminants - Urine
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(+-)-CyclopentolateChEBI
1-Hydroxy-alpha-phenylcyclopentaneacetic acid 2-(dimethylamino)ethyl esterChEBI
2-(Dimethylamino)ethyl 1-hydroxy-alpha-phenylcyclopentaneacetateChEBI
2-(Dimethylamino)ethyl 2-(1-hydroxycyclopentyl)-2-phenylacetateChEBI
2-Phenyl-2-(1-hydroxycyclopentyl)ethanoic acid beta-(dimethylamino)ethyl esterChEBI
alpha-(1-Hydroxycyclopentyl)benzeneacetic acid 2-(dimethylamino)ethyl esterChEBI
beta-(Dimethylamino)ethyl (1-hydroxycyclopentyl)phenylacetateChEBI
beta-Dimethylaminoethyl (1-hydroxycyclopentyl)phenylacetateChEBI
CiclopentolatoChEBI
CyclopentolatumChEBI
Bell pentolateKegg
(+-)-Cyclopentolic acidGenerator
1-Hydroxy-a-phenylcyclopentaneacetate 2-(dimethylamino)ethyl esterGenerator
1-Hydroxy-a-phenylcyclopentaneacetic acid 2-(dimethylamino)ethyl esterGenerator
1-Hydroxy-alpha-phenylcyclopentaneacetate 2-(dimethylamino)ethyl esterGenerator
1-Hydroxy-α-phenylcyclopentaneacetate 2-(dimethylamino)ethyl esterGenerator
1-Hydroxy-α-phenylcyclopentaneacetic acid 2-(dimethylamino)ethyl esterGenerator
2-(Dimethylamino)ethyl 1-hydroxy-a-phenylcyclopentaneacetateGenerator
2-(Dimethylamino)ethyl 1-hydroxy-a-phenylcyclopentaneacetic acidGenerator
2-(Dimethylamino)ethyl 1-hydroxy-alpha-phenylcyclopentaneacetic acidGenerator
2-(Dimethylamino)ethyl 1-hydroxy-α-phenylcyclopentaneacetateGenerator
2-(Dimethylamino)ethyl 1-hydroxy-α-phenylcyclopentaneacetic acidGenerator
2-(Dimethylamino)ethyl 2-(1-hydroxycyclopentyl)-2-phenylacetic acidGenerator
2-Phenyl-2-(1-hydroxycyclopentyl)ethanoate b-(dimethylamino)ethyl esterGenerator
2-Phenyl-2-(1-hydroxycyclopentyl)ethanoate beta-(dimethylamino)ethyl esterGenerator
2-Phenyl-2-(1-hydroxycyclopentyl)ethanoate β-(dimethylamino)ethyl esterGenerator
2-Phenyl-2-(1-hydroxycyclopentyl)ethanoic acid b-(dimethylamino)ethyl esterGenerator
2-Phenyl-2-(1-hydroxycyclopentyl)ethanoic acid β-(dimethylamino)ethyl esterGenerator
a-(1-Hydroxycyclopentyl)benzeneacetate 2-(dimethylamino)ethyl esterGenerator
a-(1-Hydroxycyclopentyl)benzeneacetic acid 2-(dimethylamino)ethyl esterGenerator
alpha-(1-Hydroxycyclopentyl)benzeneacetate 2-(dimethylamino)ethyl esterGenerator
Α-(1-hydroxycyclopentyl)benzeneacetate 2-(dimethylamino)ethyl esterGenerator
Α-(1-hydroxycyclopentyl)benzeneacetic acid 2-(dimethylamino)ethyl esterGenerator
b-(Dimethylamino)ethyl (1-hydroxycyclopentyl)phenylacetateGenerator
b-(Dimethylamino)ethyl (1-hydroxycyclopentyl)phenylacetic acidGenerator
beta-(Dimethylamino)ethyl (1-hydroxycyclopentyl)phenylacetic acidGenerator
Β-(dimethylamino)ethyl (1-hydroxycyclopentyl)phenylacetateGenerator
Β-(dimethylamino)ethyl (1-hydroxycyclopentyl)phenylacetic acidGenerator
b-Dimethylaminoethyl (1-hydroxycyclopentyl)phenylacetateGenerator
b-Dimethylaminoethyl (1-hydroxycyclopentyl)phenylacetic acidGenerator
beta-Dimethylaminoethyl (1-hydroxycyclopentyl)phenylacetic acidGenerator
Β-dimethylaminoethyl (1-hydroxycyclopentyl)phenylacetateGenerator
Β-dimethylaminoethyl (1-hydroxycyclopentyl)phenylacetic acidGenerator
Bell pentolic acidGenerator
Cyclopentolic acidGenerator
CyclopentoiateHMDB
CyclopentylateHMDB
DiopentolateHMDB
CyclogylHMDB
Chemical FormulaC17H25NO3
Average Molecular Mass291.385 g/mol
Monoisotopic Mass291.183 g/mol
CAS Registry Number512-15-2
IUPAC Name2-(dimethylamino)ethyl 2-(1-hydroxycyclopentyl)-2-phenylacetate
Traditional Namecyclopentolate
SMILESCN(C)CCOC(=O)C(C1=CC=CC=C1)C1(O)CCCC1
InChI IdentifierInChI=1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3
InChI KeySKYSRIRYMSLOIN-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Cyclopentanol
  • Cyclic alcohol
  • Tertiary alcohol
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Tertiary aliphatic amine
  • Tertiary amine
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Alcohol
  • Carbonyl group
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.5 g/LALOGPS
logP2.09ALOGPS
logP2.32ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)14.19ChemAxon
pKa (Strongest Basic)8.42ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.77 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity82.81 m³·mol⁻¹ChemAxon
Polarizability32.51 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-0f0d4362f3985858a9e0Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-0f0d4362f3985858a9e0Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9310000000-1b840cdae4d0a8b51c1cSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0a4j-9160000000-9def24a4ea67412da486Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dl-5290000000-7db0b218f03ba755d12cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9240000000-de729816cbf8bd6c1f4cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00rl-9200000000-f9603efdb4791c613d6aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-2190000000-a63273dff0bd060cba13Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aor-7980000000-2381615fef81f1f71dd9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004r-9200000000-4ae6271cc9d0bc0f9449Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0090000000-586236b5df6bd5b89376Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9870000000-c8300495640521c4c24aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fu-9510000000-282f90927a86ab03806eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002f-2690000000-8f965caa4a5020612863Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00bc-4920000000-2d0e7b93bf17b10c75c8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0005-9310000000-e6335b8c4b16ebf862afSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDB00979
HMDB IDHMDB0015114
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkCyclopentolate
Chemspider ID2802
ChEBI ID4024
PubChem Compound ID2905
Kegg Compound IDC06932
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. MedlinePlus: http://www.nlm.nih.gov/medlineplus/druginfo/uspdi/202173.html