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386715-40-8 molecular structure
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4-(4,6-dimethoxypyrimidin-2-yl)benzoic acid

ChemBase ID: 10135
Molecular Formular: C13H12N2O4
Molecular Mass: 260.24538
Monoisotopic Mass: 260.07970687
SMILES and InChIs

SMILES:
c1c(OC)nc(c2ccc(cc2)C(=O)O)nc1OC
Canonical SMILES:
COc1cc(OC)nc(n1)c1ccc(cc1)C(=O)O
InChI:
InChI=1S/C13H12N2O4/c1-18-10-7-11(19-2)15-12(14-10)8-3-5-9(6-4-8)13(16)17/h3-7H,1-2H3,(H,16,17)
InChIKey:
ARKCVXXCSBFGDT-UHFFFAOYSA-N

Cite this record

CBID:10135 http://www.chembase.cn/molecule-10135.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4,6-dimethoxypyrimidin-2-yl)benzoic acid
IUPAC Traditional name
4-(4,6-dimethoxypyrimidin-2-yl)benzoic acid
Synonyms
4-(4,6-Dimethoxypyrimidin-2-yl)benzoic acid
CAS Number
386715-40-8
MDL Number
MFCD01568125
PubChem SID
160973442
PubChem CID
2736213

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2736213 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8260143  H Acceptors
H Donor LogD (pH = 5.5) 1.1079535 
LogD (pH = 7.4) -0.47332302  Log P 2.5697682 
Molar Refractivity 78.943 cm3 Polarizability 26.211756 Å3
Polar Surface Area 81.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
284-286°C expand Show data source
Storage Warning
Irritant 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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