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MFCD14581687 molecular structure
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6-chloro-4-(methylsulfanyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene

ChemBase ID: 50851
Molecular Formular: C10H6ClN3OS
Molecular Mass: 251.69214
Monoisotopic Mass: 250.99201051
SMILES and InChIs

SMILES:
c12c(c3c(o1)nccc3)nc(nc2Cl)SC
Canonical SMILES:
CSc1nc(Cl)c2c(n1)c1cccnc1o2
InChI:
InChI=1S/C10H6ClN3OS/c1-16-10-13-6-5-3-2-4-12-9(5)15-7(6)8(11)14-10/h2-4H,1H3
InChIKey:
PXJCORWHNOPULQ-UHFFFAOYSA-N

Cite this record

CBID:50851 http://www.chembase.cn/molecule-50851.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-4-(methylsulfanyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene
IUPAC Traditional name
6-chloro-4-(methylsulfanyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene
Synonyms
4-Chloro-2-(methylsulfanyl)pyrido[3',2':4,5]furo-[3,2-d]pyrimidine
MDL Number
MFCD14581687
PubChem SID
162055614
PubChem CID
45588475

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
054376 external link Add to cart Please log in.
Data Source Data ID
PubChem 45588475 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8946016  LogD (pH = 7.4) 2.8946018 
Log P 2.8946018  Molar Refractivity 63.8858 cm3
Polarizability 25.780497 Å3 Polar Surface Area 51.81 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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