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123811-74-5 molecular structure
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4-methoxypyridine-2-carboxylic acid

ChemBase ID: 23706
Molecular Formular: C7H7NO3
Molecular Mass: 153.13538
Monoisotopic Mass: 153.04259309
SMILES and InChIs

SMILES:
c1(cc(ccn1)OC)C(=O)O
Canonical SMILES:
COc1ccnc(c1)C(=O)O
InChI:
InChI=1S/C7H7NO3/c1-11-5-2-3-8-6(4-5)7(9)10/h2-4H,1H3,(H,9,10)
InChIKey:
UELRAKDBDJRXST-UHFFFAOYSA-N

Cite this record

CBID:23706 http://www.chembase.cn/molecule-23706.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methoxypyridine-2-carboxylic acid
IUPAC Traditional name
4-methoxypyridine-2-carboxylic acid
Synonyms
4-Methoxy-pyridine-2-carboxylic acid
4-Methoxypicolinic acid
4-Methoxy-pyridine-2-carboxylic acid
4-methoxypyridine-2-carboxylic acid
4-Methoxypyridine-2-carboxylic acid 98%
4-Methoxypicolinic acid
CAS Number
123811-74-5
29082-91-5
MDL Number
MFCD04115716
PubChem SID
160987013
PubChem CID
2050099

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.87454337  H Acceptors
H Donor LogD (pH = 5.5) -1.0446995 
LogD (pH = 7.4) -1.5285531  Log P -1.0330219 
Molar Refractivity 37.2485 cm3 Polarizability 14.351352 Å3
Polar Surface Area 59.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
207-208°C expand Show data source
Partition Coefficient
0.305 expand Show data source
Hydrophobicity(logP)
1.383 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Keep Cold expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C7H7NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000258 external link
Other Notes
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Legal Information
Product of Adesis

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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