Basic information
- CAS
6537-80-0- Standard SMILES
O=C(C=Cc1ccc(O)c(O)c1)O[C@@H](C(=O)O)[C@@H](OC(=O)C=Cc1ccc(O)c(O)c1)C(=O)O- InChIKey
YDDGKXBLOXEEMN-WOJBJXKFSA-N- Molecular formula
- C22H18O12
- Average molar mass
- 474.4 g/mol
- Monoisotopic mass
- 474.07982601
Names & identifiers
- Preferred name
- Npc138489
- IUPAC
- (2R,3R)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]butanedioic acid
- English name
- ChicoricAcid
- Molecular formula
- C22H18O12
- Molecular weight
- 474.37
Names & synonyms
RefChem:1092696Npc138489dl-Chicoric acidSCHEMBL964775orb1297661orb3140174DTXSID90110066(2R,3R)-2,3-bis{[3-(3,4-Dihydroxyphenyl)prop-2-enoyl]oxy}butanedioic acidAKOS030228562Chicoric acidChicoricChicoricAci
Show more names
Purple daisiesCichoric Acid (P)Cichoric Acid (Standard)2,3-Dicaffeoyl-L-tartaric acidCICHORIC ACID(P) )(AHP Verified)Dicaffeoyltartaric acid CICHORIENSAUREChicoric acid, 98%, from Echinacea purpurea (L.) Moench
Database identifiers
- CAS
6537-80-0- PubChem CID
- 65018
- DTXSID
DTXSID90110066
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 208 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 11
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 740
Physicochemical properties
- Melting point
- 200 · 200~208℃
- Boiling point
- 785 · 785.0±60.0 °C(Predicted)
- Density
- 1.641 · 1.641±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Sealed in dry,Store in freezer, under -20°C
- solubility
- DMSO (Slightly), Methanol (Slightly), Pyridine (Slightly)
- form
- Solid
- pka
- 1.47 · 1.47±0.25(Predicted)
- color
- Pale Yellow
- Water Solubility
- 100 mg/mL · Water : 100 mg/mL (210.81 mM; Need ultrasonic)
- Stability
- Hygroscopic
- InChIKey
- YDDGKXBLOXEEMN-IABMMNSOSA-N
- SMILES
- C(O)(=O)[C@H](OC(=O)C=CC1=CC=C(O)C(O)=C1)[C@@H](OC(=O)C=CC1=CC=C(O)C(O)=C1)C(O)=O
- LogP
- 3.09 · 3.090 (est)
- CAS DataBase Reference
- 6537 · 6537-80-0
- FDA UNII
- 4 YY3V8YHD · S4YY3V8YHD
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- hs_code
- 29182900
- risk_code
- 22-42/43
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS08
- hazard_code
- Xn
- safety_code
- 22-36/37-45
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H317-H334
- Hazard Classifications
- Acute Tox. 4 OralResp. Sens. 1Skin Sens. 1
- Precautionary statements
- P261-P280-P284-P301+P312+P330-P304+P340-P342+P311
Chemistry & industry
Applications
UsesChicoric Acid is an effective inhibitor of human immunodeficiency virus type-1 (HIV-1) integrase and the replication in tissues. Also a class of cannabinomimetics with CB2 receptor-dependent and independent
Suppliers100 total
北京华美互利生物化工010-56205725 · [email protected]
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
成都埃法生物科技有限公司028-028-85142057 19983342022 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
成都市久鼎化学技术有限公司18584079237 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
江苏星科元信息科技有限公司400-605-7200 15335295587 · [email protected]
上海如吉生物科技发展有限公司+86-21-65211385-8001 36031160 · [email protected]
广州隽唐科技有限公司020-36607679 13502246435 · [email protected]
上海晶抗生物工程有限公司021-54721350 13524668266 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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