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13426-16-9 molecular structure
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6-(phenylamino)pyridine-3-carboxylic acid

ChemBase ID: 73648
Molecular Formular: C12H10N2O2
Molecular Mass: 214.22
Monoisotopic Mass: 214.07422757
SMILES and InChIs

SMILES:
n1cc(ccc1Nc1ccccc1)C(=O)O
Canonical SMILES:
OC(=O)c1ccc(nc1)Nc1ccccc1
InChI:
InChI=1S/C12H10N2O2/c15-12(16)9-6-7-11(13-8-9)14-10-4-2-1-3-5-10/h1-8H,(H,13,14)(H,15,16)
InChIKey:
OMGPNSFUSJHLFT-UHFFFAOYSA-N

Cite this record

CBID:73648 http://www.chembase.cn/molecule-73648.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(phenylamino)pyridine-3-carboxylic acid
IUPAC Traditional name
6-(phenylamino)pyridine-3-carboxylic acid
Synonyms
2-Anilinopyridine-5-carboxylic acid
6-(Phenylamino)nicotinic acid
CAS Number
13426-16-9
MDL Number
MFCD06245489
PubChem SID
162038567
PubChem CID
2771812

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR01774 external link Add to cart Please log in.
Data Source Data ID
PubChem 2771812 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.9682178  H Acceptors
H Donor LogD (pH = 5.5) 0.7421727 
LogD (pH = 7.4) -0.70598304  Log P 1.1107321 
Molar Refractivity 59.957 cm3 Polarizability 22.488638 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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