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Baicalin methyl ester

CAT: 0013-GTR19157993-02Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19157993-02Size:200 mg
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Description
Baicalin methyl ester is a constituent of the roots of S. baicalmsis.
CAS Number
82475-03-4
Field of Research
Pharmacology & Drug Discovery
Purity
>98% (HPLC)
Solubility
In Vitro: DMSO : 250 mg/mL (543.02 mM)
Smiles
OC1=C2C (OC (C3=CC=CC=C3) =CC2=O) =CC (O[C@@H]4O[C@@H] ([C@@H] (O) [C@H] (O) [C@H]4O) C (OC) =O) =C1O
Molecular Formula
C??H??O??
Molecular Weight
460.39
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

Baicalin methyl ester

Baicalin methyl ester has been reported in Scutellaria baicalensis with data available.

CAS Number82475-03-4
PubChem CID15223582
IUPAC Namemethyl (2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylate
Molecular FormulaC22H20O11
Molecular Weight460.4
XLogP1.4
Topological Polar Surface Area172
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Heavy Atom Count33
Formal Charge0
Complexity763
SMILES
COC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC=CC=C4)O)O)O)O)O
InChI
InChI=1S/C22H20O11/c1-30-21(29)20-18(27)17(26)19(28)22(33-20)32-13-8-12-14(16(25)15(13)24)10(23)7-11(31-12)9-5-3-2-4-6-9/h2-8,17-20,22,24-28H,1H3/t17-,18-,19+,20-,22+/m0/s1
InChIKey
AOWRAYJMTOYETH-SXFAUFNYSA-N
Chemical Structure
2D Structure
2D structure of Baicalin methyl ester
CAS: 82475-03-4
CID: 15223582
Formula: C22H20O11
MW: 460.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight460.4
XLogP31.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Exact Mass460.10056145
Monoisotopic Mass460.10056145
Topological Polar Surface Area172 Ų
Heavy Atom Count33
Formal Charge0
Complexity763
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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