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13924-99-7 molecular structure
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6-oxo-1,6-dihydropyrazine-2-carboxylic acid

ChemBase ID: 802285
Molecular Formular: C5H4N2O3
Molecular Mass: 140.09686
Monoisotopic Mass: 140.022192
SMILES and InChIs

SMILES:
c1c([nH]c(=O)cn1)C(=O)O
Canonical SMILES:
OC(=O)c1cncc(=O)[nH]1
InChI:
InChI=1S/C5H4N2O3/c8-4-2-6-1-3(7-4)5(9)10/h1-2H,(H,7,8)(H,9,10)
InChIKey:
LHXIGTYJDLGWRO-UHFFFAOYSA-N

Cite this record

CBID:802285 http://www.chembase.cn/molecule-802285.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-oxo-1,6-dihydropyrazine-2-carboxylic acid
IUPAC Traditional name
6-oxo-1H-pyrazine-2-carboxylic acid
Synonyms
6-OXO-1,6-DIHYDROPYRAZINE-2-CARBOXYLIC ACID
CAS Number
13924-99-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O18725 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O18725 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4900877  H Acceptors
H Donor LogD (pH = 5.5) -2.6674345 
LogD (pH = 7.4) -4.044667  Log P -0.66623765 
Molar Refractivity 31.8866 cm3 Polarizability 11.6162 Å3
Polar Surface Area 78.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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