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4106-66-5 molecular structure
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8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-5-amine

ChemBase ID: 14378
Molecular Formular: C12H9NO
Molecular Mass: 183.20596
Monoisotopic Mass: 183.06841391
SMILES and InChIs

SMILES:
c12oc3c(c1ccc(c2)N)cccc3
Canonical SMILES:
Nc1ccc2c(c1)oc1c2cccc1
InChI:
InChI=1S/C12H9NO/c13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8/h1-7H,13H2
InChIKey:
GHQCIALFYKYZGS-UHFFFAOYSA-N

Cite this record

CBID:14378 http://www.chembase.cn/molecule-14378.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-5-amine
8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-amine
IUPAC Traditional name
3-aminodibenzofuran
Synonyms
Dibenzo[b,d]furan-3-amine
CAS Number
4106-66-5
MDL Number
MFCD00092339
PubChem SID
160977685
PubChem CID
20061

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 20061 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.32149  LogD (pH = 7.4) 2.3223107 
Log P 2.3223212  Molar Refractivity 55.9272 cm3
Polarizability 23.504782 Å3 Polar Surface Area 39.16 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
89 - 91°C expand Show data source
Hydrophobicity(logP)
2.859 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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