4-Hydroxy-4-(3-pyridyl)-butanoic acid (CHEM035081)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 05:28:31 UTC
Update Date2016-11-09 01:21:14 UTC
Accession NumberCHEM035081
Identification
Common Name4-Hydroxy-4-(3-pyridyl)-butanoic acid
ClassSmall Molecule
Description
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
4-Hydroxy-4-(3-pyridyl)-butanoateGenerator
4-HOPC4aMeSH
4-Hydroxy-4-(3-pyridyl)butanoic acidMeSH
4-Hydroxy-4-(3-pyridyl)butyric acidMeSH
4-(3-Pyridyl)-4-hydroxybutyrateHMDB
4-(3-Pyridyl)-4-hydroxybutyric acidHMDB
gamma-(3-Pyridyl)-gamma-hydroxybutyrateHMDB
gamma-(3-Pyridyl)-gamma-hydroxybutyric acidHMDB
g-Hydroxy-3-pyridinebutanoateGenerator, HMDB
g-Hydroxy-3-pyridinebutanoic acidGenerator, HMDB
gamma-Hydroxy-3-pyridinebutanoic acidGenerator, HMDB
Γ-hydroxy-3-pyridinebutanoateGenerator, HMDB
Γ-hydroxy-3-pyridinebutanoic acidGenerator, HMDB
Chemical FormulaC9H11NO3
Average Molecular Mass181.189 g/mol
Monoisotopic Mass181.074 g/mol
CAS Registry Number15569-97-8
IUPAC Name4-hydroxy-4-(pyridin-3-yl)butanoic acid
Traditional Name4-hydroxy-4-(pyridin-3-yl)butanoic acid
SMILESOC(CCC(O)=O)C1=CC=CN=C1
InChI IdentifierInChI=1S/C9H11NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-2,5-6,8,11H,3-4H2,(H,12,13)
InChI KeySTZOZPPVGWNSMC-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassNot Available
Direct ParentPyridines and derivatives
Alternative Parents
Substituents
  • Pyridine
  • Heteroaromatic compound
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Aromatic alcohol
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Alcohol
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility13.6 g/LALOGPS
logP0.16ALOGPS
logP-0.8ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)3.84ChemAxon
pKa (Strongest Basic)4.77ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area70.42 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity45.93 m³·mol⁻¹ChemAxon
Polarizability18.13 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-8900000000-922b4a2d74bb5853c4ccSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-001i-5941000000-604bb95093f659607763Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-884b2c77d4eb482a5e9fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0911-2900000000-477fb85120d3bd9fa9f8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-9800000000-1fd6a4cb1c9620d87ee7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-3118f3289464289a1b48Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03e9-2900000000-c3a45a041242032b8cfaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6u-9100000000-a3ce1ca9685db3761029Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01u0-6900000000-cba62702a4400f3a45e7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6u-9000000000-9ff471f02ef00a89ce11Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-4117ca3b0451507972bfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01q9-0900000000-7bf49b0b3a84b69c3bc0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-008j-3900000000-5d9edf48cb5667a378eeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00lu-9400000000-a03fd1b882cfbaead518Spectrum
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 IDNot Available
HMDB IDHMDB0001119
FooDB IDFDB022433
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN ID6015
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID425
ChEBI ID82573
PubChem Compound ID438
Kegg Compound IDC19579
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Bardodej Z: Metabolic studies and the evaluation of genetic risk from the viewpoint of industrial toxicology. Mutat Res. 1976 Nov 1;41(1 spel. no):7-14.