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705-36-2 molecular structure
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6-hydroxy-1-methyl-2-oxo-1,2-dihydropyrimidine-4-carboxylic acid

ChemBase ID: 17878
Molecular Formular: C6H6N2O4
Molecular Mass: 170.12284
Monoisotopic Mass: 170.03275668
SMILES and InChIs

SMILES:
n1(c(=O)nc(cc1O)C(=O)O)C
Canonical SMILES:
OC(=O)c1cc(O)n(c(=O)n1)C
InChI:
InChI=1S/C6H6N2O4/c1-8-4(9)2-3(5(10)11)7-6(8)12/h2,9H,1H3,(H,10,11)
InChIKey:
LGTFSSBMBDGRNE-UHFFFAOYSA-N

Cite this record

CBID:17878 http://www.chembase.cn/molecule-17878.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-hydroxy-1-methyl-2-oxo-1,2-dihydropyrimidine-4-carboxylic acid
IUPAC Traditional name
6-hydroxy-1-methyl-2-oxopyrimidine-4-carboxylic acid
Synonyms
6-Hydroxy-1-methyl-2-oxo-1,2-dihydro-4-pyrimidinecarboxylic acid
CAS Number
705-36-2
MDL Number
MFCD00244509
PubChem SID
160981185
PubChem CID
1487350

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1487350 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.7099216  H Acceptors
H Donor LogD (pH = 5.5) -2.7908983 
LogD (pH = 7.4) -3.6917193  Log P -0.07107956 
Molar Refractivity 47.5254 cm3 Polarizability 14.131247 Å3
Polar Surface Area 90.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
316 - 320 °C expand Show data source
Storage Warning
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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