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27132-53-2 molecular structure
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10-methyl-2H,3H,4H,10H-pyrimido[4,5-b]quinoline-2,4-dione

ChemBase ID: 289036
Molecular Formular: C12H9N3O2
Molecular Mass: 227.21876
Monoisotopic Mass: 227.06947654
SMILES and InChIs

SMILES:
O=c1nc2n(C)c3c(cccc3)cc2c(=O)[nH]1
Canonical SMILES:
O=c1[nH]c(=O)c2c(n1)n(C)c1c(c2)cccc1
InChI:
InChI=1S/C12H9N3O2/c1-15-9-5-3-2-4-7(9)6-8-10(15)13-12(17)14-11(8)16/h2-6H,1H3,(H,14,16,17)
InChIKey:
VPPVXLHZEZARQZ-UHFFFAOYSA-N

Cite this record

CBID:289036 http://www.chembase.cn/molecule-289036.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
10-methyl-2H,3H,4H,10H-pyrimido[4,5-b]quinoline-2,4-dione
IUPAC Traditional name
10-methyl-3H-pyrimido[4,5-b]quinoline-2,4-dione
Synonyms
10-Methylpyrimido[4,5-b]quinoline-2,4(3H,10H)-dione
CAS Number
27132-53-2
MDL Number
MFCD02167665
PubChem SID
180674567
PubChem CID
267570

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD215966 Please log in.
Data Source Data ID
PubChem 267570 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.296343  H Acceptors
H Donor LogD (pH = 5.5) 0.62674576 
LogD (pH = 7.4) 0.28385842  Log P 0.6335598 
Molar Refractivity 62.6102 cm3 Polarizability 22.912924 Å3
Polar Surface Area 61.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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