Grundinformationen
- CAS
621-54-5- Standard-SMILES
O=C(O)CCc1cccc(O)c1- InChIKey
QVWAEZJXDYOKEH-UHFFFAOYSA-N- Summenformel
- C9H10O3
- Durchschnittliche Molmasse
- 166,17 g/mol
- Monoisotopische Masse
- 166,06299418
Überblick
3-(3-hydroxyphenyl)propanoic acid is a monocarboxylic acid that is propionic acid carrying a 3-hydroxyphenyl substituent at C-3. It has a role as a human xenobiotic metabolite and an Escherichia coli metabolite. It is functionally related to a propionic acid. It is a conjugate acid of a 3-(3-hydroxyphenyl)propanoate.
Namen und Bezeichner
- Bevorzugter Name
- 3-(3'-Hydroxyphenyl)propionic acid
- IUPAC
- 3-(3-hydroxyphenyl)propanoic acid
- Lokaler Name
- 3-(m-Hydroxyphenyl)propionsure
- Englischer Name
- 3-(3-HYDROXYPHENYL)PROPIONIC ACID
- Summenformel
- C9H10O3
- Molmasse
- 166.17
Namen und Synonyme
3-(3-hydroxyphenyl)propanoic acid621-54-53-(3-hydroxyphenyl)propionic acidBenzenepropanoic acid, 3-hydroxy-Dihydro-3-coumaric acidHYDROCINNAMIC ACID, m-HYDROXY-m-hydroxyphenylpropionic acidDihydro-m-coumaric acidbeta-(m-Hydroxyphenyl)propionic acidbeta-(3-Hydroxyphenyl)propionic acidFJ68OF1P7CCHEBI:1427
Weitere Namen anzeigen
m-hydroxy-hydrocinnamic acidIFLAB-BB F2119-0005Esmolol Impurity 22Esmolol Impurity 29Hydro-m-coumaric acidLABOTEST-BB LT00454600
DTXSID002111543-(3'-hydroxyphenyl)propionic acidRefChem:492069DTXCID001336453-Hydroxybenzenepropanoic acid3-(m-Hydroxyphenyl)propionic acid3-Hydroxyphenylpropionic acidm-hydrocoumaric acid
Datenbank-Bezeichner
- CAS
621-54-5- PubChem CID
- 91
- DTXSID
DTXSID00211154- ChEMBL
CHEMBL134401- ChEBI
CHEBI:1427- UNII
- FJ68OF1P7C
- EC Number
- 210-692-8
- Nikkaji
- J59.910G
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,4
- Polarare Oberfläche (TPSA)
- 57,5 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 12
- Formalladung
- 0
- Komplexität
- 156
Experimentelle und physikochemische Eigenschaften
Physical DescriptionSolid
Collision Cross Section136.11 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
Physikochemische Eigenschaften
- Schmelzpunkt
- 111 °C · 111 °C
- Siedepunkt
- 355 ℃ · 355℃
- Dichte
- 1.26 · 1.260
- Flammpunkt
- 182 ℃ · 182℃
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- Soluble in chloroform and methanol.
- pka
- 4.68 · 4.68±0.10(Predicted)
- Aggregatzustand
- Solid
- Farbe
- Pale Beige to Light Brown
- BRN
- 1947445 · 1947445
- InChI
- InChI=1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12)
- InChIKey
- QVWAEZJXDYOKEH-UHFFFAOYSA-N
- SMILES
- C1(CCC(O)=O)=CC=CC(O)=C1
- CAS Datenbank
- 621 · 621-54-5(CAS DataBase Reference)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Danger
H302 (12.5%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Hazard Classes and CategoriesAcute Tox. 4 (12.5%)
Sicherheitsdaten
- hs_code
- 29163990
- RTECS-Nr.
- MW5340000
- risk_code
- 36/37/38
- safety_code
- 26-36/37/39
Chemie und Industrie
Pharmakologische Informationen
Metabolism/Metabolites3-(3-hydroxyphenyl)propanoic acid is a known human metabolite of 3,4-dihydroxyphenylpropionic acid.
Anwendungen
Verwenden3-Hydroxyphenylpropionic Acid was found as an urinary metabolite of Procyanidins in pigs. 3-Hydroxyphenylpropionic Acid is also an intermediate in the synthesis of various organic synthetic products .
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Ergänzende Hinweise
DefinitionChEBI: A monocarboxylic acid that is propionic acid carrying a 3-hydroxyphenyl substituent at C-3.
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