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4,6-dimethyl-2-oxo-2H,3H,4H-pyrido[1,2-a]pyrimidine-4-carboxylic acid
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ChemBase ID:
11712
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Molecular Formular:
C11H12N2O3
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Molecular Mass:
220.22458
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Monoisotopic Mass:
220.08479225
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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
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Cite this record
CBID:11712 http://www.chembase.cn/molecule-11712.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4,6-dimethyl-2-oxo-2H,3H,4H-pyrido[1,2-a]pyrimidine-4-carboxylic acid
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IUPAC Traditional name
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4,6-dimethyl-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carboxylic acid
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Synonyms
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4,6-Dimethyl-2-oxo-3,4-dihydro-2H-pyrido-[1,2-a]pyrimidine-4-carboxylic acid
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4,6-dimethyl-2-oxo-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine-4-carboxylic acid
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.9507527
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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-1.6270944
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LogD (pH = 7.4)
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-3.2566183
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Log P
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-0.06960892
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Molar Refractivity
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59.2656 cm3
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Polarizability
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21.55862 Å3
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Polar Surface Area
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69.97 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Bioassay(PubChem)
Storage Warning
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IRRITANT
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Show
data source
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MSDS Link
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TSCA Listed
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false
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent