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2435-46-3 molecular structure
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3,6-dimethylpyrazine-2-carboxylic acid

ChemBase ID: 291905
Molecular Formular: C7H8N2O2
Molecular Mass: 152.15062
Monoisotopic Mass: 152.05857751
SMILES and InChIs

SMILES:
Cc1nc(C(=O)O)c(C)nc1
Canonical SMILES:
Cc1cnc(c(n1)C(=O)O)C
InChI:
InChI=1S/C7H8N2O2/c1-4-3-8-5(2)6(9-4)7(10)11/h3H,1-2H3,(H,10,11)
InChIKey:
BKKOBNUFBYAVQN-UHFFFAOYSA-N

Cite this record

CBID:291905 http://www.chembase.cn/molecule-291905.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,6-dimethylpyrazine-2-carboxylic acid
IUPAC Traditional name
3,6-dimethylpyrazine-2-carboxylic acid
Synonyms
3,6-Dimethylpyrazine-2-carboxylic acid
CAS Number
2435-46-3
MDL Number
MFCD13174793
PubChem SID
180677436
PubChem CID
17756625

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD237028 Please log in.
Data Source Data ID
PubChem 17756625 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3440187  H Acceptors
H Donor LogD (pH = 5.5) -2.314441 
LogD (pH = 7.4) -3.5764453  Log P -0.15592547 
Molar Refractivity 37.8114 cm3 Polarizability 14.466913 Å3
Polar Surface Area 63.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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