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956783-58-7 molecular structure
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4,6-dimethyl-2-oxo-2H,3H,4H-pyrido[1,2-a]pyrimidine-4-carboxylic acid

ChemBase ID: 11712
Molecular Formular: C11H12N2O3
Molecular Mass: 220.22458
Monoisotopic Mass: 220.08479225
SMILES and InChIs

SMILES:
n12C(CC(=O)N=c1cccc2C)(C(=O)O)C
Canonical SMILES:
O=C1N=c2cccc(n2C(C1)(C)C(=O)O)C
InChI:
InChI=1S/C11H12N2O3/c1-7-4-3-5-8-12-9(14)6-11(2,10(15)16)13(7)8/h3-5H,6H2,1-2H3,(H,15,16)
InChIKey:
DITIYMYKXHWNFI-UHFFFAOYSA-N

Cite this record

CBID:11712 http://www.chembase.cn/molecule-11712.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,6-dimethyl-2-oxo-2H,3H,4H-pyrido[1,2-a]pyrimidine-4-carboxylic acid
IUPAC Traditional name
4,6-dimethyl-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carboxylic acid
Synonyms
4,6-Dimethyl-2-oxo-3,4-dihydro-2H-pyrido-[1,2-a]pyrimidine-4-carboxylic acid
4,6-dimethyl-2-oxo-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine-4-carboxylic acid
CAS Number
956783-58-7
MDL Number
MFCD03449006
PubChem SID
160975019
PubChem CID
2925004

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2925004 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9507527  H Acceptors
H Donor LogD (pH = 5.5) -1.6270944 
LogD (pH = 7.4) -3.2566183  Log P -0.06960892 
Molar Refractivity 59.2656 cm3 Polarizability 21.55862 Å3
Polar Surface Area 69.97 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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