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54629-15-1 molecular structure
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2-(4-methylphenoxy)pyridine-3-carboxylic acid

ChemBase ID: 297459
Molecular Formular: C13H11NO3
Molecular Mass: 229.23134
Monoisotopic Mass: 229.07389322
SMILES and InChIs

SMILES:
Cc1ccc(cc1)Oc1c(cccn1)C(=O)O
Canonical SMILES:
Cc1ccc(cc1)Oc1ncccc1C(=O)O
InChI:
InChI=1S/C13H11NO3/c1-9-4-6-10(7-5-9)17-12-11(13(15)16)3-2-8-14-12/h2-8H,1H3,(H,15,16)
InChIKey:
KSZLPVGPJCYPCJ-UHFFFAOYSA-N

Cite this record

CBID:297459 http://www.chembase.cn/molecule-297459.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-methylphenoxy)pyridine-3-carboxylic acid
IUPAC Traditional name
2-(4-methylphenoxy)pyridine-3-carboxylic acid
Synonyms
2-(p-Tolyloxy)pyridine-3-carboxylic acid
2-(p-Tolyloxy)nicotinic acid
2-(4-Methylphenoxy)nicotinic acid
2-对-甲苯基氧烟酸
CAS Number
54629-15-1
MDL Number
MFCD00052118
PubChem SID
180682990
PubChem CID
2801048

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Alfa Aesar
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Data Source Data ID
PubChem 2801048 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.418929  H Acceptors
H Donor LogD (pH = 5.5) 1.9071201 
LogD (pH = 7.4) 0.1479389  Log P 3.0213225 
Molar Refractivity 62.7528 cm3 Polarizability 23.858995 Å3
Polar Surface Area 59.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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