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113582-66-4 molecular structure
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3-[(4,6-dimethoxypyrimidin-2-yl)oxy]pyridine-2-carboxylic acid

ChemBase ID: 12326
Molecular Formular: C12H11N3O5
Molecular Mass: 277.23284
Monoisotopic Mass: 277.06987047
SMILES and InChIs

SMILES:
c1(c(cccn1)Oc1nc(cc(n1)OC)OC)C(=O)O
Canonical SMILES:
COc1cc(OC)nc(n1)Oc1cccnc1C(=O)O
InChI:
InChI=1S/C12H11N3O5/c1-18-8-6-9(19-2)15-12(14-8)20-7-4-3-5-13-10(7)11(16)17/h3-6H,1-2H3,(H,16,17)
InChIKey:
XMGQULFBBFKPDQ-UHFFFAOYSA-N

Cite this record

CBID:12326 http://www.chembase.cn/molecule-12326.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(4,6-dimethoxypyrimidin-2-yl)oxy]pyridine-2-carboxylic acid
IUPAC Traditional name
3-[(4,6-dimethoxypyrimidin-2-yl)oxy]pyridine-2-carboxylic acid
Synonyms
3-[(4,6-Dimethoxypyrimidin-2-yl)oxy]pyridine-2-carboxylic acid
CAS Number
113582-66-4
MDL Number
MFCD00203071
PubChem SID
160975633
PubChem CID
2761114

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
009394 external link Add to cart Please log in.
Data Source Data ID
PubChem 2761114 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.1185591  H Acceptors
H Donor LogD (pH = 5.5) 0.3243758 
LogD (pH = 7.4) -1.149894  Log P 0.68216765 
Molar Refractivity 67.1898 cm3 Polarizability 25.512466 Å3
Polar Surface Area 103.66 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
>130°C(dec) expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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