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5521-61-9 molecular structure
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6-methylpyrazine-2-carboxylic acid

ChemBase ID: 67465
Molecular Formular: C6H6N2O2
Molecular Mass: 138.12404
Monoisotopic Mass: 138.04292744
SMILES and InChIs

SMILES:
c1(cncc(n1)C)C(=O)O
Canonical SMILES:
Cc1cncc(n1)C(=O)O
InChI:
InChI=1S/C6H6N2O2/c1-4-2-7-3-5(8-4)6(9)10/h2-3H,1H3,(H,9,10)
InChIKey:
YDSUJIRXXROKQG-UHFFFAOYSA-N

Cite this record

CBID:67465 http://www.chembase.cn/molecule-67465.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methylpyrazine-2-carboxylic acid
IUPAC Traditional name
6-methylpyrazine-2-carboxylic acid
Synonyms
6-Methylpyrazine-2-carboxylic acid
2-Carboxy-6-methylpyrazine
CAS Number
5521-61-9
MDL Number
MFCD08705756
PubChem SID
162033200
PubChem CID
470897

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.461287  H Acceptors
H Donor LogD (pH = 5.5) -2.3315408 
LogD (pH = 7.4) -3.6782835  Log P -0.28729564 
Molar Refractivity 33.2199 cm3 Polarizability 12.717086 Å3
Polar Surface Area 63.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
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
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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