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34415-10-6 molecular structure
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6-hydroxy-2-methylpyrimidine-4-carboxylic acid

ChemBase ID: 18597
Molecular Formular: C6H6N2O3
Molecular Mass: 154.12344
Monoisotopic Mass: 154.03784206
SMILES and InChIs

SMILES:
c1(nc(nc(c1)O)C)C(=O)O
Canonical SMILES:
Oc1nc(C)nc(c1)C(=O)O
InChI:
InChI=1S/C6H6N2O3/c1-3-7-4(6(10)11)2-5(9)8-3/h2H,1H3,(H,10,11)(H,7,8,9)
InChIKey:
JCAQKHMWADMPHS-UHFFFAOYSA-N

Cite this record

CBID:18597 http://www.chembase.cn/molecule-18597.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-hydroxy-2-methylpyrimidine-4-carboxylic acid
IUPAC Traditional name
6-hydroxy-2-methylpyrimidine-4-carboxylic acid
Synonyms
6-Hydroxy-2-methyl-pyrimidine-4-carboxylic acid
CAS Number
34415-10-6
MDL Number
MFCD08144706
PubChem SID
160981904
PubChem CID
94455

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
020751 external link Add to cart Please log in.
Data Source Data ID
PubChem 94455 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.717843  H Acceptors
H Donor LogD (pH = 5.5) -1.2043194 
LogD (pH = 7.4) -2.578866  Log P 0.86086327 
Molar Refractivity 36.5253 cm3 Polarizability 13.405809 Å3
Polar Surface Area 83.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
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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