Home > Compound List > Compound details
137347-70-7 molecular structure
click picture or here to close

5-chloro-10-methyl-2H,3H,4H,10H-pyrimido[4,5-b]quinoline-2,4-dione

ChemBase ID: 289037
Molecular Formular: C12H8ClN3O2
Molecular Mass: 261.66382
Monoisotopic Mass: 261.03050419
SMILES and InChIs

SMILES:
O=c1nc2n(C)c3c(cccc3)c(Cl)c2c(=O)[nH]1
Canonical SMILES:
O=c1[nH]c(=O)c2c(n1)n(C)c1c(c2Cl)cccc1
InChI:
InChI=1S/C12H8ClN3O2/c1-16-7-5-3-2-4-6(7)9(13)8-10(16)14-12(18)15-11(8)17/h2-5H,1H3,(H,15,17,18)
InChIKey:
WHSUEMUITSWYPN-UHFFFAOYSA-N

Cite this record

CBID:289037 http://www.chembase.cn/molecule-289037.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-10-methyl-2H,3H,4H,10H-pyrimido[4,5-b]quinoline-2,4-dione
IUPAC Traditional name
5-chloro-10-methyl-3H-pyrimido[4,5-b]quinoline-2,4-dione
Synonyms
5-Chloro-10-methylpyrimido[4,5-b]quinoline-2,4(3H,10H)-dione
CAS Number
137347-70-7
MDL Number
MFCD12965040
PubChem SID
180674568
PubChem CID
46835562

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD215967 Please log in.
Data Source Data ID
PubChem 46835562 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.6383314  H Acceptors
H Donor LogD (pH = 5.5) 0.75749546 
LogD (pH = 7.4) -0.015679263  Log P 0.7876229 
Molar Refractivity 67.3264 cm3 Polarizability 24.795301 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle