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MFCD00753479 molecular structure
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4-chloro-8-methoxy-5H-pyrimido[5,4-b]indole

ChemBase ID: 16421
Molecular Formular: C11H8ClN3O
Molecular Mass: 233.65372
Monoisotopic Mass: 233.03558957
SMILES and InChIs

SMILES:
c12c3c([nH]c1ccc(c2)OC)c(ncn3)Cl
Canonical SMILES:
COc1ccc2c(c1)c1ncnc(c1[nH]2)Cl
InChI:
InChI=1S/C11H8ClN3O/c1-16-6-2-3-8-7(4-6)9-10(15-8)11(12)14-5-13-9/h2-5,15H,1H3
InChIKey:
GFJIJJZNYCWNGS-UHFFFAOYSA-N

Cite this record

CBID:16421 http://www.chembase.cn/molecule-16421.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-8-methoxy-5H-pyrimido[5,4-b]indole
IUPAC Traditional name
4-chloro-8-methoxy-5H-pyrimido[5,4-b]indole
Synonyms
4-Chloro-8-methoxy-5H-pyrimido[5,4-b]indole
MDL Number
MFCD00753479
PubChem SID
160979728
PubChem CID
5399944

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5399944 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.817848  H Acceptors
H Donor LogD (pH = 5.5) 2.219774 
LogD (pH = 7.4) 2.2196307  Log P 2.2197762 
Molar Refractivity 62.0938 cm3 Polarizability 25.726149 Å3
Polar Surface Area 50.8 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

INTERNET

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