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874-24-8 molecular structure
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3-hydroxypyridine-2-carboxylic acid

ChemBase ID: 13743
Molecular Formular: C6H5NO3
Molecular Mass: 139.1088
Monoisotopic Mass: 139.02694303
SMILES and InChIs

SMILES:
n1c(c(ccc1)O)C(=O)O
Canonical SMILES:
OC(=O)c1ncccc1O
InChI:
InChI=1S/C6H5NO3/c8-4-2-1-3-7-5(4)6(9)10/h1-3,8H,(H,9,10)
InChIKey:
BRARRAHGNDUELT-UHFFFAOYSA-N

Cite this record

CBID:13743 http://www.chembase.cn/molecule-13743.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-hydroxypyridine-2-carboxylic acid
IUPAC Traditional name
3-hydroxypicolinic acid
Synonyms
3-Hydroxypicolinic acid
3-HPA
3-Hydroxypicolinic acid
3-hydroxy-2-pyridinecarboxylic acid
3-Hydroxypicolinic acid
3-hydroxypyridine-2-carboxylic acid
2-pyridinecarboxylic acid, 3-hydroxy-
3-Hydroxypyridine-2-carboxylic acid
3-Hydroxypyridine-2-carboxylic acid
3-羟基-2-吡啶甲酸
3-羟基-2-吡啶甲酸
3-羟基吡啶-2-羧酸
3-羟基吡啶-2-羧酸
CAS Number
874-24-8
EC Number
212-859-0
MDL Number
MFCD00006294
Beilstein Number
118954
PubChem SID
24849221
24879994
24879992
160977050
PubChem CID
13401
CHEBI ID
63432
Chemspider ID
12827
Wikipedia Title
3-Hydroxypicolinic_acid

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.42377347  H Acceptors
H Donor LogD (pH = 5.5) -0.6322474 
LogD (pH = 7.4) -1.8045297  Log P -0.5079095 
Molar Refractivity 32.7662 cm3 Polarizability 12.471947 Å3
Polar Surface Area 70.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Light yellow needles expand Show data source
Melting Point
208-212°C expand Show data source
213-218 °C(lit.) expand Show data source
213-218°C expand Show data source
213-219(dec.)°C expand Show data source
219 - 221°C expand Show data source
ca 214°C dec. expand Show data source
Hydrophobicity(logP)
-1.926 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Store under Argon expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-28 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥96.0% (T) expand Show data source
≥99.0% (HPLC) expand Show data source
95% expand Show data source
98% expand Show data source
Grade
matrix substance for MALDI-MS expand Show data source
purum expand Show data source
Cation Traces
Ba: ≤5 mg/kg expand Show data source
Ca: ≤50 mg/kg expand Show data source
Cd: ≤5 mg/kg expand Show data source
Co: ≤5 mg/kg expand Show data source
Cr: ≤5 mg/kg expand Show data source
Cu: ≤5 mg/kg expand Show data source
Fe: ≤20 mg/kg expand Show data source
K: ≤20 mg/kg expand Show data source
Mg: ≤50 mg/kg expand Show data source
Mn: ≤5 mg/kg expand Show data source
Na: ≤100 mg/kg expand Show data source
Ni: ≤5 mg/kg expand Show data source
Pb: ≤5 mg/kg expand Show data source
Zn: ≤50 mg/kg expand Show data source
Analyte suitability
oligonucleotides expand Show data source
oligosaccharides expand Show data source
Empirical Formula (Hill Notation)
C6H5NO3 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 152307 external link
Application
Ligand for a variety of metal complexes including Hg(II),1 and Sm(III).2
Packaging
25 g in poly bottle
5 g in glass bottle
Sigma Aldrich - 56197 external link
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 56197.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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