Grundinformationen
- CAS
536-08-3- Standard-SMILES
O=C(O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1- InChIKey
COVFEVWNJUOYRL-UHFFFAOYSA-N- Summenformel
- C14H10O9
- Durchschnittliche Molmasse
- 322,22 g/mol
- Monoisotopische Masse
- 322,03248189
Überblick
Digallic acid is a benzoate ester and a gallate ester. It is functionally related to a gallic acid. It is a conjugate acid of a digallate.
Namen und Bezeichner
- Bevorzugter Name
- Digallic Acid
- IUPAC
- 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoic acid
- Lokaler Name
- 3,4-Dihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]benzoesure
- Englischer Name
- Digallic acid
- Summenformel
- C14H10O9
- Molmasse
- 322.22
Namen und Synonyme
Digallic acid536-08-3m-Digallic acidm-Galloylgallic acidGallic acid 3-monogallate3,4-Dihydroxy-5-((3,4,5-trihydroxybenzoyl)oxy)benzoic acid3,4-dihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]benzoic acidDTXSID508717473,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoic acidNSC-59263gallic acid 5,6-dihydroxy-3-carboxyphenyl ester404KO0584X
Weitere Namen anzeigen
DigallateC:C&B47NSC 59263igallicacim-digallicacid3-galloylgallicacidgallicacid,3-gallateDigallic Acid536-08-33-O-Galloylgallic acid
3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoic acidCHEBI:30814RefChem:133616DTXCID60819377208-624-7Gallic acid, 3-gallateCHEMBL366356NSC59263
Datenbank-Bezeichner
- CAS
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,1
- Polarare Oberfläche (TPSA)
- 165 Ų
- H-Brücken-Donoren
- 6
- H-Brücken-Akzeptoren
- 9
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 23
- Formalladung
- 0
- Komplexität
- 442
Experimentelle und physikochemische Eigenschaften
Endocrine DisruptorsPotential endocrine disrupting compound
Physikochemische Eigenschaften
- Schmelzpunkt
- 267 · 267-269°C
- Siedepunkt
- 420.86 °C · 420.86°C (rough estimate)
- Dichte
- 1.5467 · 1.5467 (rough estimate)
- Brechungsindex
- 1.777 · 1.7770 (estimate)
- storage temp.
- -20 °C · -20°C Freezer
- Löslichkeit
- DMSO: Soluble; Methanol: Soluble
- Aggregatzustand
- A solid
- pka
- 4.11 · 4.11±0.10(Predicted)
- Wasserlöslichkeit
- 0.5 g/L · 0.5g/L(25 ºC)
- Stabilität
- Hygroscopic
- LogP
- 1.97 · 1.970 (est)
Chemie und Industrie
Pharmakologische Informationen
MeSH Pharmacological ClassificationCompounds that inhibit cell production of DNA or RNA.
Anwendungen
BeschreibungDigallic acid is a natural polyphenolic that can be produced by hydrolysis of gallotannins. Like other polyphenolic compounds, digallic acid has antioxidant activity that can be cytoprotective. Digallic acid inhibits reverse transcriptases from human immunodeficiency virus (Ki = 0.58 μM) and murine leukemia virus. It also inhibits calcium-activated chloride channels, blocking the initial agonist-stimulated chloride current.
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