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38214-45-8 molecular structure
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6-methoxypyrimidine-4-carboxylic acid

ChemBase ID: 118753
Molecular Formular: C6H6N2O3
Molecular Mass: 154.12344
Monoisotopic Mass: 154.03784206
SMILES and InChIs

SMILES:
c1c(C(=O)O)ncnc1OC
Canonical SMILES:
COc1ncnc(c1)C(=O)O
InChI:
InChI=1S/C6H6N2O3/c1-11-5-2-4(6(9)10)7-3-8-5/h2-3H,1H3,(H,9,10)
InChIKey:
GOLLRPFWZLSHBL-UHFFFAOYSA-N

Cite this record

CBID:118753 http://www.chembase.cn/molecule-118753.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methoxypyrimidine-4-carboxylic acid
IUPAC Traditional name
6-methoxypyrimidine-4-carboxylic acid
Synonyms
6-Methoxypyrimidine-4-carboxylic acid
CAS Number
38214-45-8
MDL Number
MFCD00496784
PubChem SID
162102781
PubChem CID
3300297

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Life Chemicals
F3329-0423 external link Add to cart Please log in.
Data Source Data ID
PubChem 3300297 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.40214834  H Acceptors
H Donor LogD (pH = 5.5) -1.5447005 
LogD (pH = 7.4) -2.8684819  Log P 0.52995497 
Molar Refractivity 36.3832 cm3 Polarizability 13.54 Å3
Polar Surface Area 72.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
-0.434 expand Show data source
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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