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39876-88-5 molecular structure
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6-chloro-8-oxa-3,5-diazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene

ChemBase ID: 68404
Molecular Formular: C10H5ClN2O
Molecular Mass: 204.6125
Monoisotopic Mass: 204.00904047
SMILES and InChIs

SMILES:
c1nc2c(c(n1)Cl)oc1c2cccc1
Canonical SMILES:
Clc1ncnc2c1oc1c2cccc1
InChI:
InChI=1S/C10H5ClN2O/c11-10-9-8(12-5-13-10)6-3-1-2-4-7(6)14-9/h1-5H
InChIKey:
ABRHSRPOYMSBOI-UHFFFAOYSA-N

Cite this record

CBID:68404 http://www.chembase.cn/molecule-68404.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-8-oxa-3,5-diazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene
6-chloro-8-oxa-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
IUPAC Traditional name
6-chloro-8-oxa-3,5-diazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene
6-chloro-8-oxa-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
Synonyms
4-Chlorobenzofuro[3,2-d]pyrimidine
4-Chloro-benzo[4,5]furo[3,2-d]pyrimidine
CAS Number
39876-88-5
MDL Number
MFCD00763943
PubChem SID
162034135
PubChem CID
609295

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 609295 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.437809  LogD (pH = 7.4) 2.437809 
Log P 2.437809  Molar Refractivity 53.3852 cm3
Polarizability 22.422958 Å3 Polar Surface Area 38.92 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
144 - 146°C expand Show data source
Hydrophobicity(logP)
2.593 expand Show data source
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
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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