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1019324-25-4 molecular structure
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2-[(2-methylphenyl)amino]pyridine-4-carboxylic acid

ChemBase ID: 49819
Molecular Formular: C13H12N2O2
Molecular Mass: 228.24658
Monoisotopic Mass: 228.08987763
SMILES and InChIs

SMILES:
c1(Nc2c(C)cccc2)nccc(C(=O)O)c1
Canonical SMILES:
Cc1ccccc1Nc1nccc(c1)C(=O)O
InChI:
InChI=1S/C13H12N2O2/c1-9-4-2-3-5-11(9)15-12-8-10(13(16)17)6-7-14-12/h2-8H,1H3,(H,14,15)(H,16,17)
InChIKey:
ZBGXLMDCWKKXAP-UHFFFAOYSA-N

Cite this record

CBID:49819 http://www.chembase.cn/molecule-49819.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2-methylphenyl)amino]pyridine-4-carboxylic acid
IUPAC Traditional name
2-[(2-methylphenyl)amino]pyridine-4-carboxylic acid
Synonyms
2-(2-Toluidino)isonicotinic acid
CAS Number
1019324-25-4
MDL Number
MFCD11132204
PubChem SID
162054582
PubChem CID
28401240

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 28401240 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.389494  H Acceptors
H Donor LogD (pH = 5.5) 1.7728362 
LogD (pH = 7.4) 0.029262805  Log P 2.7516103 
Molar Refractivity 64.9982 cm3 Polarizability 24.252298 Å3
Polar Surface Area 62.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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