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312708-27-3 molecular structure
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6-(ethoxycarbonyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid

ChemBase ID: 12522
Molecular Formular: C12H13N3O4
Molecular Mass: 263.24932
Monoisotopic Mass: 263.09060591
SMILES and InChIs

SMILES:
n12c(cc(n1)C(=O)O)nc(c(c2C)C(=O)OCC)C
Canonical SMILES:
CCOC(=O)c1c(C)nc2n(c1C)nc(c2)C(=O)O
InChI:
InChI=1S/C12H13N3O4/c1-4-19-12(18)10-6(2)13-9-5-8(11(16)17)14-15(9)7(10)3/h5H,4H2,1-3H3,(H,16,17)
InChIKey:
FWTPIGDBKSEKSI-UHFFFAOYSA-N

Cite this record

CBID:12522 http://www.chembase.cn/molecule-12522.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(ethoxycarbonyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
IUPAC Traditional name
6-(ethoxycarbonyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
Synonyms
5,7-Dimethyl-pyrazolo[1,5-a]pyrimidine-2,6-dicarboxylic acid 6-ethyl ester
CAS Number
312708-27-3
MDL Number
MFCD01078676
PubChem SID
160975829
PubChem CID
720011

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 720011 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1340883  H Acceptors
H Donor LogD (pH = 5.5) -0.95180035 
LogD (pH = 7.4) -2.0687904  Log P 1.3876222 
Molar Refractivity 77.1729 cm3 Polarizability 24.659548 Å3
Polar Surface Area 93.79 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

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