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13627-49-1 molecular structure
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2-methylpyrimidine-4-carboxylic acid

ChemBase ID: 24823
Molecular Formular: C6H6N2O2
Molecular Mass: 138.12404
Monoisotopic Mass: 138.04292744
SMILES and InChIs

SMILES:
n1c(C(=O)O)ccnc1C
Canonical SMILES:
Cc1nccc(n1)C(=O)O
InChI:
InChI=1S/C6H6N2O2/c1-4-7-3-2-5(8-4)6(9)10/h2-3H,1H3,(H,9,10)
InChIKey:
CDBDBWCUGHXFTN-UHFFFAOYSA-N

Cite this record

CBID:24823 http://www.chembase.cn/molecule-24823.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methylpyrimidine-4-carboxylic acid
IUPAC Traditional name
2-methylpyrimidine-4-carboxylic acid
Synonyms
2-methyl-4-pyrimidinecarboxylic acid
2-Methylpyrimidine-4-carboxylic acid
CAS Number
13627-49-1
MDL Number
MFCD09834807
PubChem SID
160988130
PubChem CID
18676097

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.579293  H Acceptors
H Donor LogD (pH = 5.5) -1.4583206 
LogD (pH = 7.4) -2.8961194  Log P 0.5139387 
Molar Refractivity 34.2309 cm3 Polarizability 12.719945 Å3
Polar Surface Area 63.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
206 - 208°C expand Show data source
Hydrophobicity(logP)
0.819 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
Purity
95% expand Show data source
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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