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Calcium Dobesilate

CAT: 0572-TRC-C145108-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C145108-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
117552-78-0
Synonyms
Benzenesulfonic acid, 2,5-dihydroxy-, calcium salt (2:1), hydrate (9CI)
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
[Ca].O=S(=O)(O)C1=CC(O)=CC=C1O.O
Molecular Formula
C6H6O5S • 1/2Ca • xH2O
InChI
InChI=1S/C6H6O5S.Ca.H2O/c7-4-1-2-5(8)6(3-4)12(9,10)11;;/h1-3,7-8H,(H,9,10,11);;1H2
Additionnal Information
IUPAC name: 2,5-dihydroxybenzenesulfonic acid, calcium salt hydrate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Calcium dobesilate monohydrate
CAS Number117552-78-0
PubChem CID45358052
IUPAC Namecalcium;bis(2,5-dihydroxybenzenesulfonate);hydrate
Molecular FormulaC12H12CaO11S2
Molecular Weight436.4
Topological Polar Surface Area213
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count0
Heavy Atom Count26
Formal Charge0
Complexity228
SMILES
C1=CC(=C(C=C1O)S(=O)(=O)[O-])O.C1=CC(=C(C=C1O)S(=O)(=O)[O-])O.O.[Ca+2]
InChI
InChI=1S/2C6H6O5S.Ca.H2O/c2*7-4-1-2-5(8)6(3-4)12(9,10)11;;/h2*1-3,7-8H,(H,9,10,11);;1H2/q;;+2;/p-2
InChIKey
JMTQBGBMQZPWCS-UHFFFAOYSA-L
Chemical Structure
2D Structure
2D structure of Calcium dobesilate monohydrate
CAS: 117552-78-0
CID: 45358052
Formula: C12H12CaO11S2
MW: 436.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight436.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count0
Exact Mass435.9446944
Monoisotopic Mass435.9446944
Topological Polar Surface Area213 Ų
Heavy Atom Count26
Formal Charge0
Complexity228
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
C6371-100Calcium dobesilate
HY-111603S-01Dobesilate-d6 (calcium)
269480-01Calcium dobesilate monohydrate
SEA55278-01Calcium Dobesilate Hydrate
HY-111603R-01Calcium dobesilate (Standard)
RM-D151929-01Calcium dobesilate-D3
RM-D151921-01Calcium Dobesilate Impurity 21
RM-D151913-01Calcium Dobesilate Impurity 13

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