Home > Compound List > Compound details
345909-34-4 molecular structure
click picture or here to close

2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4H-chromen-4-one hydrate

ChemBase ID: 130625
Molecular Formular: C15H12O7
Molecular Mass: 304.25158
Monoisotopic Mass: 304.05830272
SMILES and InChIs

SMILES:
c1cc(c(cc1c1c(c(=O)c2ccc(cc2o1)O)O)O)O.O
Canonical SMILES:
Oc1ccc2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O.O
InChI:
InChI=1S/C15H10O6.H2O/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7;/h1-6,16-18,20H;1H2
InChIKey:
GYHFUROKCOMWNQ-UHFFFAOYSA-N

Cite this record

CBID:130625 http://www.chembase.cn/molecule-130625.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4H-chromen-4-one hydrate
IUPAC Traditional name
viset hydrate
Synonyms
Fisetin
3,3′,4′,7-Tetra-hydroxy-flavone
5-Deoxyquercetin
Natural Brown 1
3,3′,4′,7-四羟基黄酮
紫铆素
非瑟素
漆黄素
CAS Number
345909-34-4
EC Number
208-434-4
MDL Number
MFCD04220857
Beilstein Number
292829
PubChem SID
24894801
24870059
24894880
162224903
PubChem CID
16213065
Color Index Number
75620

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16213065 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.318016  H Acceptors
H Donor LogD (pH = 5.5) 1.748803 
LogD (pH = 7.4) 0.6970341  Log P 1.8098648 
Molar Refractivity 74.8813 cm3 Polarizability 27.759434 Å3
Polar Surface Area 107.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
>330 °C(lit.) expand Show data source
RTECS
LK9250000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Gene Information
human ... CDC2(983), CDK5(1020), CDK6(1021), CYP1A2(1544), GSK3A(2931)mouse ... Hexa(15211)rat ... Il4(287287), Tnf(24835) expand Show data source
Purity
≥98% expand Show data source
≥99.0% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C15H10O6 · xH2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - F505 external link
Packaging
1 g in glass bottle
100 mg in glass bottle
Sigma Aldrich - F4043 external link
Other Notes
存在于许多木本植物中的棕色颜料
包装
100, 500 mg in poly bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle