Grundinformationen
- Standard-SMILES
O=C(O)CCc1ccc(O)cc1- InChIKey
NMHMNPHRMNGLLB-UHFFFAOYSA-N- Summenformel
- C9H10O3
- Durchschnittliche Molmasse
- 166,17 g/mol
- Monoisotopische Masse
- 166,06299418
Überblick
Phloretic acid is a hydroxy monocarboxylic acid consisting of propionic acid having a 4-hydroxyphenyl group at the 3-position. It has a role as a plant metabolite. It is functionally related to a propionic acid. It is a conjugate acid of a phloretate.
Namen und Bezeichner
- Bevorzugter Name
- 3-(4-Hydroxyphenyl)propionic acid
- IUPAC
- 3-(4-hydroxyphenyl)propanoic acid
- Lokaler Name
- 3-(4-Hydroxyphenyl)propionsure
- Englischer Name
- 3-(4-Hydroxyphenyl)propionic acid
- Summenformel
- C9H10O3
- Molmasse
- 166.17
Namen und Synonyme
3-(4-Hydroxyphenyl)propionic acid501-97-3Phloretic acid3-(4-Hydroxyphenyl)propanoic acidHydro-p-coumaric acidDihydro-p-coumaric acidBenzenepropanoic acid, 4-hydroxy-4-Hydroxyphenylpropionic acidp-Hydroxyhydrocinnamic acid3-(p-Hydroxyphenyl)propionic acid4-Hydroxybenzenepropanoic acidp-Hydroxyphenylpropionic acid
Weitere Namen anzeigen
HPPADesaminotyrosinep-hydroxyphenyl-propionic acid3-(para-Hydroxyphenyl)-propionic acidNSC 6559NSC 40949NSC 65596
Hydrocinnamic acid, p-hydroxy-Phloretinic acidbeta-(p-Hydroxyphenyl)propionic acid4-HYDROXYHYDROCINNAMIC ACID6QNC6P18SRDTXSID2075427NSC-40949CHEBI:32980
Datenbank-Bezeichner
- CAS
501-97-3- PubChem CID
- 10394
- DTXSID
DTXSID2075427- ChEMBL
CHEMBL1172560- ChEBI
CHEBI:32980- UNII
- 6QNC6P18SR
- EC Number
- 207-931-3
- Nikkaji
- J1.565B
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,2
- Polarare Oberfläche (TPSA)
- 57,5 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 12
- Formalladung
- 0
- Komplexität
- 148
Experimentelle und physikochemische Eigenschaften
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials PropertiesFusion temperature
LogP1.16
Melting Point129 °C
Physical DescriptionSolid
Physikochemische Eigenschaften
- Schmelzpunkt
- 129 · 129-131 °C(lit.)
- Siedepunkt
- 254.38 °C · 254.38°C (rough estimate)
- Dichte
- 1.1708 · 1.1708 (rough estimate)
- Brechungsindex
- 1.5286 · 1.5286 (estimate)
- storage temp.
- Inert atmosphere,Room Temperature
- Löslichkeit
- DMSO (Slightly), Methanol (Slightly)
- pka
- 4.74 · 4.74±0.10(Predicted)
- Aggregatzustand
- Powder or Granules
- Farbe
- Off-white to beige
- Wasserlöslichkeit
- slightly soluble
- BRN
- 2209841 · 2209841
- InChI
- 1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)
- InChIKey
- NMHMNPHRMNGLLB-UHFFFAOYSA-N
- SMILES
- OC(=O)CCc1ccc(O)cc1
- LogP
- 1.1 · 1.100 (est)
- CAS Datenbank
- 501 · 501-97-3(CAS DataBase Reference)
- NIST chemische Informationen
- 4 · 4-Hydroxyphenylpropionic acid(501-97-3)
- EPA chemische Informationen
- 4 · Benzenepropanoic acid, 4-hydroxy- (501-97-3)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 148 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: Benzenepropanoic acid, 4-hydroxy-
Benzenepropanoic acid, 4-hydroxy-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Sicherheitsdaten
- wgk
- 3
- hs_code
- 29182990
- RTECS-Nr.
- MW5342000
- risk_code
- 36/37/38
- Toxizität
- LD50 intravenous in mouse: 1809mg/kg
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36-37/39
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Pharmakologische Informationen
Metabolism/Metabolites4-hydroxy- 4-Hydroxyphenylpropionic acid is a known human metabolite of 3,4-dihydroxyphenylpropionic acid.
Tissue LocationsKidney
Cellular LocationsCytoplasm
Anwendungen
Verwenden3-(4-Hydroxyphenyl)propionic acid is uses as pharmaceutical intermediates,it is also used as a sensitive fluorogenic substrate for oxidases such as horseradish peroxidase.
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Ergänzende Hinweise
DefinitionChEBI: A hydroxy monocarboxylic acid consisting of propionic acid having a 4-hydroxyphenyl group at the 3-position.
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