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1208682-80-7 molecular structure
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4-methoxypyrimidine-2-carboxylic acid

ChemBase ID: 294838
Molecular Formular: C6H6N2O3
Molecular Mass: 154.12344
Monoisotopic Mass: 154.03784206
SMILES and InChIs

SMILES:
O=C(c1nccc(OC)n1)O
Canonical SMILES:
COc1ccnc(n1)C(=O)O
InChI:
InChI=1S/C6H6N2O3/c1-11-4-2-3-7-5(8-4)6(9)10/h2-3H,1H3,(H,9,10)
InChIKey:
SAJWBBTYRMBHDQ-UHFFFAOYSA-N

Cite this record

CBID:294838 http://www.chembase.cn/molecule-294838.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methoxypyrimidine-2-carboxylic acid
IUPAC Traditional name
4-methoxypyrimidine-2-carboxylic acid
Synonyms
4-Methoxypyrimidine-2-carboxylic acid
CAS Number
1208682-80-7
PubChem SID
180680369
PubChem CID
45790027

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD158771 Please log in.
Data Source Data ID
PubChem 45790027 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -0.0012575571  H Acceptors
H Donor LogD (pH = 5.5) -2.3641949 
LogD (pH = 7.4) -2.836322  Log P -0.54186994 
Molar Refractivity 36.4161 cm3 Polarizability 13.544999 Å3
Polar Surface Area 72.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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