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1104927-34-5 molecular structure
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5-methyl-4-oxo-4H,5H-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylic acid

ChemBase ID: 35768
Molecular Formular: C7H5N3O4
Molecular Mass: 195.1323
Monoisotopic Mass: 195.02800566
SMILES and InChIs

SMILES:
c12c(noc2ncn(c1=O)C)C(=O)O
Canonical SMILES:
OC(=O)c1noc2c1c(=O)n(cn2)C
InChI:
InChI=1S/C7H5N3O4/c1-10-2-8-5-3(6(10)11)4(7(12)13)9-14-5/h2H,1H3,(H,12,13)
InChIKey:
UCEPHUOIZFUAJA-UHFFFAOYSA-N

Cite this record

CBID:35768 http://www.chembase.cn/molecule-35768.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methyl-4-oxo-4H,5H-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylic acid
IUPAC Traditional name
5-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylic acid
Synonyms
5-methyl-4-oxo-4,5-dihydroisoxazolo[5,4-d]pyrimidine-3-carboxylic acid
5-Methyl-4-oxo-4,5-dihydroisoxazolo-[5,4-d]pyrimidine-3-carboxylic acid
CAS Number
1104927-34-5
MDL Number
MFCD12027392
PubChem SID
160999075
PubChem CID
25219806

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 25219806 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.4690557  H Acceptors
H Donor LogD (pH = 5.5) -1.6225497 
LogD (pH = 7.4) -3.388146  Log P -0.5543125 
Molar Refractivity 45.3756 cm3 Polarizability 15.523014 Å3
Polar Surface Area 96.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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