3,4-Dihydroxybenzaldehyd
3,4-Dihydroxybenzaldehyde
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Grundinformationen
- CAS
139-85-5- Standard-SMILES
O=Cc1ccc(O)c(O)c1- InChIKey
IBGBGRVKPALMCQ-UHFFFAOYSA-N- Summenformel
- C7H6O3
- Durchschnittliche Molmasse
- 138,12 g/mol
- Monoisotopische Masse
- 138,03169405
Überblick
3,4-dihydroxybenzaldehyde is a dihydroxybenzaldehyde.
Namen und Bezeichner
- Bevorzugter Name
- 3,4-Dihydroxybenzaldehyde
- IUPAC
- 3,4-dihydroxybenzaldehyde
- Lokaler Name
- 3,4-Dihydroxybenzaldehyd
- Englischer Name
- Protocatechualdehyde
- Summenformel
- C7H6O3
- Molmasse
- 138.12
Namen und Synonyme
3,4-DihydroxybenzaldehydeProtocatechualdehyde139-85-5PROTOCATECHUIC ALDEHYDERancinamycin IV4-Formyl-1,2-dihydroxybenzene3,4-Dihydroxybenzenecarbonal4PVP2HCH4TDTXSID4074512CHEBI:50205NSC-22961GM-W03
Weitere Namen anzeigen
3,4－Dihydroxybenzyl aldehydeNc 033NSC 22961AURORA 17180PROTOPINE(RG)rancinamyciniv
RefChem:45419DTXCID1034507O HUI WHITE EXTREME CELLIGHT205-377-7Benzaldehyde, 3,4-dihydroxy-catechaldehyde3,4-dihydroxy-benzaldehydeMFCD00003370
Datenbank-Bezeichner
- CAS
139-85-5- PubChem CID
- 8768
- DTXSID
DTXSID4074512- ChEMBL
CHEMBL222021- ChEBI
CHEBI:50205- UNII
- 4PVP2HCH4T
- EC Number
- 205-377-7
- Nikkaji
- J5.647B、J822.910D
Eigenschaften
Berechnete StruktureigenschaftenWird ergänzt
- XLogP
- 1,3
- Polarare Oberfläche (TPSA)
- 57,5 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 124
Experimentelle und physikochemische Eigenschaften
Chemical ClassesOther Classes -> Benzaldehydes
DrugsPharmaceuticals -> Listed in ZINC15
LogP0.82
Flavoring AgentsEU Flavoring substances
Endocrine DisruptorsPotential endocrine disrupting compound
Vapor Pressure0.000116 [mmHg]
Physical DescriptionSolid; [Merck Index] Light brown powder; [Alfa Aesar MSDS]
Collision Cross Section126.83 Ų [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physikochemische Eigenschaften
- Schmelzpunkt
- 150 · 150-157 °C(lit.)
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
This chemical does not meet GHS hazard criteria for 62.7% (89 of 142) of all reports.
Warning
H315 (34.5%): 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 142 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: Benzaldehyde, 3,4-dihydroxy-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Active Update: 13-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/34350
3,4-Dihydroxybenzaldehyde: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryCauses convulsions and respiratory stimulation in intraperitoneal lethal-dose studies of mice (LD50 = 205 mg/kg); [RTECS] A skin and strong eye irritant; [Alfa Aesar MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (34.5%)
Toxikologische Informationen
Adverse EffectsNeurotoxin - Other CNS neurotoxin
Sicherheitsdaten
Chemie und Industrie
Pharmakologische Informationen
MeSH Pharmacological ClassificationAgents that prevent BLOOD CLOTTING.
Verwendung und Herstellung
UsesPresent in wheat grains and other plants; [ChemIDplus]
Anwendungen
BeschreibungProtocatechualdehyde is extracted from roots of the common traditional Chinese medicine Salvia miltiorrhiza Bge, which was harvested in autumn for better quality. Take root and remove stems, leaves and fibrous roots, then dry it. Most of them are wide, and they are mainly cultivated in recent years. South Salvia and Gansu Salvia are also widely used. Besides, there are a variety of sibling plant roots used as Salvia miltiorrhiza in Yunnan. Now, the existence of protocatechualdehyde has been found in variety of herbs, for example, in the leaf of Stenoloma Chusanum (L.) Ching and Ilex chinensis Sims.
HistoryIn the 1940s, the research was conducted overseas to obtain protocatechualdehyde form herbs. In 1972, the chemical group of Chinese herbal medicine in Nanjing College of Pharmacy systematically studied chemical composition in purple flower holly leaf and separated six monomers including protocatechualdehyde. Then they compared the effect of protocatechualdehyde, Salvia miltiorrhiza injection and hairy holly root injection, in which protocatechualdehyde is the most effective in increasing coronary sinus flow. Further experiments examined that protocatechualdehyde can increase coronary flow and improve coronary circulation, so it was called after perhexiline. Further clinical observation indicated that protocatechualdehyde has effect on coronary heart disease. The graduates of Nanjing College of Pharmacy in 1975 extracted, separated, isolated, and identified protocatechualdehyde in Salviamiltiorrhiza during the internship in Nanjing Municipal Hospital and studied its distribution, excretion, and toxicity in animals for clinical rational drug usage
Verwenden3,4-Dihydroxybenzaldehyde is used in as an apoptosis inducer of human leukemia cells.
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