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56406-26-9 molecular structure
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4-hydroxy-2-phenylpyrimidine-5-carboxylic acid

ChemBase ID: 39913
Molecular Formular: C11H8N2O3
Molecular Mass: 216.19282
Monoisotopic Mass: 216.05349213
SMILES and InChIs

SMILES:
n1c(c(C(=O)O)cnc1c1ccccc1)O
Canonical SMILES:
OC(=O)c1cnc(nc1O)c1ccccc1
InChI:
InChI=1S/C11H8N2O3/c14-10-8(11(15)16)6-12-9(13-10)7-4-2-1-3-5-7/h1-6H,(H,15,16)(H,12,13,14)
InChIKey:
HADBIMYTRIMUAO-UHFFFAOYSA-N

Cite this record

CBID:39913 http://www.chembase.cn/molecule-39913.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-hydroxy-2-phenylpyrimidine-5-carboxylic acid
IUPAC Traditional name
4-hydroxy-2-phenylpyrimidine-5-carboxylic acid
Synonyms
4-Hydroxy-2-phenyl-5-pyrimidinecarboxylic acid
4-Hydroxy-2-phenylpyrimidine-5-carboxylic acid
CAS Number
56406-26-9
MDL Number
MFCD01411768
PubChem SID
161003220
PubChem CID
817776

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 817776 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5773637  H Acceptors
H Donor LogD (pH = 5.5) 1.0481046 
LogD (pH = 7.4) -0.42363092  Log P 2.9670897 
Molar Refractivity 67.684 cm3 Polarizability 21.771662 Å3
Polar Surface Area 83.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
269 - 272 °C expand Show data source
269-272°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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