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31462-59-6 molecular structure
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pyrimidine-4-carboxylic acid

ChemBase ID: 42604
Molecular Formular: C5H4N2O2
Molecular Mass: 124.09746
Monoisotopic Mass: 124.02727738
SMILES and InChIs

SMILES:
C(=O)(c1ncncc1)O
Canonical SMILES:
OC(=O)c1ccncn1
InChI:
InChI=1S/C5H4N2O2/c8-5(9)4-1-2-6-3-7-4/h1-3H,(H,8,9)
InChIKey:
YPOXGDJGKBXRFP-UHFFFAOYSA-N

Cite this record

CBID:42604 http://www.chembase.cn/molecule-42604.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pyrimidine-4-carboxylic acid
IUPAC Traditional name
pyrimidine-4-carboxylic acid
Synonyms
4-Pyrimidinecarboxylic acid
4-Pyrimidinecarboxylic acid
Pyrimidine-4-carboxylic acid
Pyrimidine-4-carboxylic acid
CAS Number
31462-59-6
EC Number
250-641-7
MDL Number
MFCD00129737
PubChem SID
162047367
PubChem CID
169306

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.514966  H Acceptors
H Donor LogD (pH = 5.5) -1.8889297 
LogD (pH = 7.4) -3.2792034  Log P 0.09316869 
Molar Refractivity 29.6065 cm3 Polarizability 10.975004 Å3
Polar Surface Area 63.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
210 - 215°C expand Show data source
210-215 °C expand Show data source
210-215°C expand Show data source
225 (dec) °C expand Show data source
225°C(dec) expand Show data source
229.8-231.9°C expand Show data source
Hydrophobicity(logP)
0.1 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant 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
German water hazard class
3 expand Show data source
Risk Statements
36 expand Show data source
Safety Statements
26 expand Show data source
26-60 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
H319 expand Show data source
GHS Precautionary statements
P280-P264-P305+P351+P338-P337+P313 expand Show data source
P305 + P351 + P338 expand Show data source
Purity
>95% expand Show data source
95% expand Show data source
95+% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C5H4N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 730831 external link
Packaging
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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