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626-03-9 molecular structure
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pyridine-2,4-diol

ChemBase ID: 13668
Molecular Formular: C5H5NO2
Molecular Mass: 111.0987
Monoisotopic Mass: 111.03202841
SMILES and InChIs

SMILES:
c1c(nccc1O)O
Canonical SMILES:
Oc1ccnc(c1)O
InChI:
InChI=1S/C5H5NO2/c7-4-1-2-6-5(8)3-4/h1-3H,(H2,6,7,8)
InChIKey:
ZEZJPIDPVXJEME-UHFFFAOYSA-N

Cite this record

CBID:13668 http://www.chembase.cn/molecule-13668.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pyridine-2,4-diol
IUPAC Traditional name
2,4-dihydroxypyridine
Synonyms
Pyridine-2,4-diol
2,4-Pyridinediol
NSC 119859
NSC 37839
2,4-Dihydroxypyridine
3-Deazauracil
2,4-Dihydroxypyridine
2,4-Pyridinediol
4-Hydroxy-2-pyridone
2,4-吡啶二醇
4-羟基-2-吡啶酮
2,4-二羟基吡啶
CAS Number
626-03-9
EC Number
210-924-8
MDL Number
MFCD00006273
Beilstein Number
108533
PubChem SID
160976975
24850611
24863634
PubChem CID
54696004

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.5366807  H Acceptors
H Donor LogD (pH = 5.5) 0.7054158 
LogD (pH = 7.4) -0.12224125  Log P 0.74290025 
Molar Refractivity 28.1764 cm3 Polarizability 10.6748905 Å3
Polar Surface Area 53.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
light yellow expand Show data source
Melting Point
272-276 °C expand Show data source
272-276 °C(lit.) expand Show data source
278°C (dec.) expand Show data source
ca 267°C(dec) expand Show data source
ca 267(dec.)°C expand Show data source
ca 267°C dec. expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
RTECS
UV1146800 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
26-36 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
≥97.0% (GC) expand Show data source
97% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C5H5NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D4038 external link
Quality
May give hazy solution in 1 N NH4OH
Sigma Aldrich - 176974 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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