3,4-Dihydroxyphenylpyruvic acid
Grundinformationen
- CAS
4228-66-4- Standard-SMILES
O=C(O)C(=O)Cc1ccc(O)c(O)c1- InChIKey
LQQFFJFGLSKYIR-UHFFFAOYSA-N- Summenformel
- C9H8O5
- Durchschnittliche Molmasse
- 196,16 g/mol
- Monoisotopische Masse
- 196,03717335
Überblick
3,4-dihydroxyphenylpyruvic acid is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3,4-dihydroxyphenyl group. It has a role as a metabolite. It is functionally related to a pyruvic acid. It is a conjugate acid of a 3,4-dihydroxyphenylpyruvate.
Namen und Bezeichner
- Bevorzugter Name
- 3,4-Dihydroxyphenylpyruvic acid
- IUPAC
- 3-(3,4-dihydroxyphenyl)-2-oxopropanoic acid
- Englischer Name
- 3,4-dihydroxyphenylpyruvic acid
- Summenformel
- C9H8O5
- Molmasse
- 196.16
Namen und Synonyme
3-(3,4-Dihydroxyphenyl)-2-oxopropanoic acid3,4-Dihydroxyphenylpyruvic acid4228-66-4DHPPACHEBI:19891DTXSID70962409RefChem:91159DTXCID901390217109170-71-0MFCD084601773,4-dihydroxy-alpha-oxobenzenepropanoic acidBenzenepropanoic acid, 3,4-dihydroxy-alpha-oxo-
Weitere Namen anzeigen
Benzenepropanoic acid, 3,4-dihydroxy-α-oxo-
Levodopa Impurity 13,4-Dihydroxyphenylacetylformic acid3-(3,4-Dihydroxyphenyl)pyruvic acid4,5-Dihydroxyphenylacetylformic acidbeta-(3,4-dihydroxylphenyl)pyruvic Acid3-(3,4-dihydroxy-phenyl)-2-oxo-propionic acidorb3179774SCHEMBL1331519
Datenbank-Bezeichner
- CAS
4228-66-4- PubChem CID
- 165198
- DTXSID
DTXSID70962409- ChEBI
CHEBI:19891- EC Number
- 111-187-4
- Nikkaji
- J506.232B
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,6
- Polarare Oberfläche (TPSA)
- 94,8 Ų
- H-Brücken-Donoren
- 3
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 14
- Formalladung
- 0
- Komplexität
- 237
Physikochemische Eigenschaften
- Schmelzpunkt
- 190 · 190-192℃ (decomposition)
- Siedepunkt
- 447.3 · 447.3±35.0 °C(Predicted)
- Dichte
- 1.54 · 1.540±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 2.42 · 2.42±0.54(Predicted)
- InChI
- InChI=1S/C9H8O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,10-11H,4H2,(H,13,14)
- InChIKey
- LQQFFJFGLSKYIR-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C(CC1=CC=C(O)C(O)=C1)=O
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Gefahrenhinweise
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Sicherheitsdaten
- Alarmwort
- Warnung
- Gefahrenhinweise
- Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H315
Chemie und Industrie
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Anbieter37 Anbieter
重庆欣博曜生物科技有限公司19122915778 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
Advanced chemblocks inc650-6922368 650-6922368;650-6922368 · [email protected]
济南德迈医药科技有限公司18669728830 15806766175 · [email protected]
佛山宝诺生物科技有限公司0757-85921206 18520245316 · [email protected]
Zugehörige Reaktionen
2
Notizen zur Verbindung
Wird geladen…