4',6,7-Trihydroxyisoflavone

HCID 5284649CAS 17817-31-1

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Basic information

Standard SMILES: O=c1c(-c2ccc(O)cc2)coc2cc(O)c(O)cc12
InChIKey: GYLUFQJZYAJQDI-UHFFFAOYSA-N
Molecular formula: C15H10O5
Average molar mass: 270.24 g/mol
Monoisotopic mass: 270.05282342

Names & identifiers

Preferred name: 4',6,7-Trihydroxyisoflavone
IUPAC: 6,7-Dihydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
English name: 6,7,4'-Trihydroxyisoflavone
Molecular formula: C15H10O5
Molecular weight: 270.24

Names & synonyms

DEMETHYLTEXASIN4',6,7-Trihydroxy isoflavoneDesmethylglycitein6,7,4'-Trihydroxyisoflavone4',6,7-Trihydroxyisoflavone6,7,4'-TrihydroxyisoflavoneTRIHYDROXYISOFLAVONE, 4',6,7-Desmethylglycitein, 10 mM in DMSOTRIHYDROXYISOFLAVONE, 4',6,7-(RG)6,7-Dihydroxy-3-(4-hydroxyphenyl)

Database identifiers

CAS: 17817-31-1
PubChem CID: 5284649
DTXSID: DTXSID8022452
ChEMBL: CHEMBL239156
ChEBI: CHEBI:74957
UNII: PLM2K574GE
Nikkaji: J254.133E

Properties

Physicochemical properties

Melting point: 280 ℃ · >280℃
Boiling point: 587.1 · 587.1±50.0 °C(Predicted)
Density: 1.548 · 1.548±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: soluble in Dimethylformamide
form: powder to crystal
pka: 6.85 · 6.85±0.20(Predicted)
color: Light yellow to Brown to Dark green
biological source: synthetic
Major Application: clinical researchgeneral analyticallife science and biopharmametabolomics
InChI: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-14-6-13(18)12(17)5-10(14)15(11)19/h1-7,16-18H
InChIKey: GYLUFQJZYAJQDI-UHFFFAOYSA-N
SMILES: C1=CC(=CC=C1C2=COC3=CC(=C(C=C3C2=O)O)O)O
LogP: 2.17 · 2.170 (est)
CAS DataBase Reference: 17817 · 17817-31-1(CAS DataBase Reference)
FDA UNII: 2 K574GE · PLM2K574GE
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 5 · GHS05,GHS06,GHS08,GHS09
Signal word: Danger
Hazard statements: 330 · H330-H302-H314-H370-H372-H373-H341-H350-H411-H290
Precautionary statements: 501 · P501-P273-P260-P270-P202-P234-P201-P271-P264-P280-P284-P390-P391-P308+P311-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P403+P233-P406-P405
Safety Statements: 22 · 22-24/25
WGK Germany: 3 · 3
F: 10 · 10
HS Code: 2914.69 · 2914.69.9000
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2

Safety & regulation

Safety data

F: 10
wgk: 3
hs_code: 2914.69.9000
Signal word: Danger
Symbol(GHS): GHS05,GHS06,GHS08,GHS09
safety_code: 22-24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H330-H302-H314-H370-H372-H373-H341-H350-H411-H290
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2
Precautionary statements: P501-P273-P260-P270-P202-P234-P201-P271-P264-P280-P284-P390-P391-P308+P311-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P403+P233-P406-P405

Chemistry & industry

Applications

Uses4'',6,7-Trihydroxyisoflavone is an isoflavone modulator of adenosine-monophosphate-activated protein kinase.

Upstream & downstream products

Upstream raw materials

Daidzein

Downstream products

4',6-Dimethoxy-7-hydroxyisoflavone

Suppliers50 total

南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]

韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]

南通飞宇生物科技有限公司0513-68819626 15152877458 · [email protected]

銘瑞集團有限公司17318633522 · [email protected]

成都乐美天医药科技有限公司17308096051 17308096051 · [email protected]

Additional notes

DefinitionChEBI: A hydroxyisoflavone that is daidzein bearing an additional hydroxy substituent at position 6.

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