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206752-33-2 molecular structure
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(2S,3S,4S,5R,6S)-6-[(5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid hydrate

ChemBase ID: 150174
Molecular Formular: C21H20O12
Molecular Mass: 464.3763
Monoisotopic Mass: 464.09547608
SMILES and InChIs

SMILES:
c1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O.O
Canonical SMILES:
OC(=O)[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O.O
InChI:
InChI=1S/C21H18O11.H2O/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29;/h1-7,16-19,21,23-27H,(H,28,29);1H2/t16-,17-,18+,19-,21+;/m0./s1
InChIKey:
WLEKZZMZTPAGDD-ZSESPEEFSA-N

Cite this record

CBID:150174 http://www.chembase.cn/molecule-150174.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S,4S,5R,6S)-6-[(5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid hydrate
IUPAC Traditional name
baicalin hydrate
Synonyms
Baicalein 7-β-D-glucopyranosiduronate
Baicalin hydrate
贝加灵
黄芩苷 水合物
CAS Number
206752-33-2
MDL Number
MFCD00149302
PubChem SID
162244335
24863401
PubChem CID
71311447

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
375756 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311447 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.6182277  H Acceptors 11 
H Donor LogD (pH = 5.5) -2.0355527 
LogD (pH = 7.4) -2.76751  Log P 0.7588956 
Molar Refractivity 104.9257 cm3 Polarizability 40.821663 Å3
Polar Surface Area 183.21 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
231-233 °C(lit.) expand Show data source
Optical Rotation
[α]23/D -120°, c = 1 in 50% pyridine expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Empirical Formula (Hill Notation)
C21H18O11 · xH2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 375756 external link
Packaging
100, 500 mg in glass bottle
Application
The flavonoid component of Nepalese and Sino-Japanese crude drugs.1,2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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