1,4-Dicaffeoylquinic acid
Basic information
- CAS
1182-34-9- Standard SMILES
O=C(C=Cc1ccc(O)c(O)c1)OC1C(O)CC(OC(=O)C=Cc2ccc(O)c(O)c2)(C(=O)O)CC1O- InChIKey
IYXQRCXQQWUFQV-UHFFFAOYSA-N- Molecular formula
- C25H24O12
- Average molar mass
- 516.4 g/mol
- Monoisotopic mass
- 516.1267762
Overview
1,4-Dicaffeoylquinic acid has been reported in Pyrus communis, Urospermum picroides, and other organisms with data available.
Names & identifiers
- Preferred name
- 1,4-Dicaffeoylquinic acid
- IUPAC
- 1,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexane-1-carboxylic acid
- English name
- CYNARIN
- Molecular formula
- C25H24O12
- Molecular weight
- 516.45
Names & synonyms
1,4-Dicaffeoylquinic acid1182-34-91,4-DCQADicaffeoylquinic acid, 1,4-SCHEMBL294330221,4-bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-3,5-dihydroxycyclohexane-1-carboxylic acidPD1303671,5-DICAFFEOYLQUINIC ACIDcyncynarine1,4-Di-O-caffeoylquinic acidcin
Show more names
CyrinCINARANCINARINEcinarcafplemocil
Database identifiers
- CAS
1182-34-9- PubChem CID
- 14446
- EC Number
- 214-655-7
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 211 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 9
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 873
Physicochemical properties
- Melting point
- 225 · 225-227 ºC
- Boiling point
- 843.4 · 843.4±65.0 °C(Predicted)
- Density
- 1.64 · 1.64
- storage temp.
- 2 · 2-8°C
- solubility
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- form
- powder
- pka
- 2.74 · 2.74±0.50(Predicted)
- color
- White
- NCI Dictionary of Cancer Terms
- CIN
- FDA UNII
- 85 D81U9JAV · 85D81U9JAV
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
- Toxicity
- 50 · mouse,LD50,intraperitoneal,1900mg/kg (1900mg/kg),Archives Internationales de Pharmacodynamie et de Therapie. Vol. 117, Pg. 63, 1958.
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
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 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Toxicity
- mouse,LD50,intraperitoneal,1900mg/kg (1900mg/kg),Archives Internationales de Pharmacodynamie et de Therapie. Vol. 117, Pg. 63, 1958.
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses1,4-O-Dicaffeoylquinic Acid (CAS# 1182-34-9) is a phenolic antioxidant extracted from Scabiosa arenaria.
Additional notes
DefinitionChEBI: 1,4-Di-O-caffeoylquinic acid is a quinic acid.
Suppliers
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Related reactions
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Compound notes
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