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104074-25-1 molecular structure
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calcium 1,2-dihydroxy-9,10-dihydroanthracene-9,10-dione

ChemBase ID: 798720
Molecular Formular: C14H8CaO4++
Molecular Mass: 280.28892
Monoisotopic Mass: 280.00484972
SMILES and InChIs

SMILES:
c1ccc2C(=O)c3ccc(c(c3C(=O)c2c1)O)O.[Ca+2]
Canonical SMILES:
O=C1c2ccccc2C(=O)c2c1ccc(c2O)O.[Ca+2]
InChI:
InChI=1S/C14H8O4.Ca/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16;/h1-6,15,18H;/q;+2
InChIKey:
UMNJQOMMHZXJAL-UHFFFAOYSA-N

Cite this record

CBID:798720 http://www.chembase.cn/molecule-798720.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
calcium 1,2-dihydroxy-9,10-dihydroanthracene-9,10-dione
IUPAC Traditional name
calcium alizarin
Synonyms
1,2-dihydroxy-9,10-anthracenedione calcium salt (1:1)
CAS Number
104074-25-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.4990964  H Acceptors
H Donor LogD (pH = 5.5) 2.9572794 
LogD (pH = 7.4) 2.7099679  Log P 2.9615755 
Molar Refractivity 65.1128 cm3 Polarizability 24.523544 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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