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501357-46-6 molecular structure
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5,6-dimethyl-4-nitropyridine-2-carboxylic acid

ChemBase ID: 77801
Molecular Formular: C8H8N2O4
Molecular Mass: 196.16012
Monoisotopic Mass: 196.04840675
SMILES and InChIs

SMILES:
n1c(cc(c(c1C)C)[N+](=O)[O-])C(=O)O
Canonical SMILES:
[O-][N+](=O)c1cc(nc(c1C)C)C(=O)O
InChI:
InChI=1S/C8H8N2O4/c1-4-5(2)9-6(8(11)12)3-7(4)10(13)14/h3H,1-2H3,(H,11,12)
InChIKey:
TWBAMLWBCMMKCF-UHFFFAOYSA-N

Cite this record

CBID:77801 http://www.chembase.cn/molecule-77801.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,6-dimethyl-4-nitropyridine-2-carboxylic acid
IUPAC Traditional name
5,6-dimethyl-4-nitropyridine-2-carboxylic acid
Synonyms
5,6-Dimethyl-4-nitropicolinic acid
5,6-Dimethyl-4-nitropyridine-2-carboxylic acid
CAS Number
501357-46-6
PubChem SID
162042666
PubChem CID
323301

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR16002 external link Add to cart Please log in.
Data Source Data ID
PubChem 323301 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7556489  H Acceptors
H Donor LogD (pH = 5.5) -0.5003431 
LogD (pH = 7.4) -1.9543953  Log P 1.3837824 
Molar Refractivity 47.7427 cm3 Polarizability 17.333456 Å3
Polar Surface Area 96.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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