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99-26-3 molecular structure
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2,7-dihydroxy-2H-benzo[d]1,3-dioxa-2-bismacyclopentane-5-carboxylic acid hydrate

ChemBase ID: 152086
Molecular Formular: C7H7BiO7
Molecular Mass: 412.10668
Monoisotopic Mass: 411.99957556
SMILES and InChIs

SMILES:
c1c(cc2c(c1O)O[Bi](O2)O)C(=O)O.O
Canonical SMILES:
O[Bi]1Oc2c(O1)cc(cc2O)C(=O)O.O
InChI:
InChI=1S/C7H6O5.Bi.2H2O/c8-4-1-3(7(11)12)2-5(9)6(4)10;;;/h1-2,8-10H,(H,11,12);;2*1H2/q;+3;;/p-3
InChIKey:
VJXPXOVBMBKEHX-UHFFFAOYSA-K

Cite this record

CBID:152086 http://www.chembase.cn/molecule-152086.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,7-dihydroxy-2H-benzo[d]1,3-dioxa-2-bismacyclopentane-5-carboxylic acid hydrate
IUPAC Traditional name
dermatol hydrate
Synonyms
2,7-Dihydroxy-1,3,2-benzodioxabismole-5-carboxylic acid
Bismuth subgallate
Dermatol
Bismuth(III) gallate basic hydrate
碱式没食子酸铋(III) 水合物
CAS Number
99-26-3
EC Number
202-742-2
MDL Number
MFCD20441998
PubChem SID
24849082
162246231
PubChem CID
57357928

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
15102 external link Add to cart Please log in.
Data Source Data ID
PubChem 57357928 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9334743  H Acceptors
H Donor LogD (pH = 5.5) -1.0295808 
LogD (pH = 7.4) -2.7345343  Log P 0.5455 
Molar Refractivity 39.3927 cm3 Polarizability 23.121479 Å3
Polar Surface Area 96.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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
Purity
≥98.0% (calc. on dry substance, KT) expand Show data source
Impurities
~10% water expand Show data source
Empirical Formula (Hill Notation)
C7H5BiO6 · xH2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 15102 external link
Packaging
100 g in poly bottle
Application
Investigations of:
• Pharmacological activity, specifically NO and PGE2 production by macrophages1
• Treatment of Helicobacter pylori infections2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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