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6788-68-7 molecular structure
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3-[(furan-2-ylmethyl)amino]propanenitrile

ChemBase ID: 24388
Molecular Formular: C8H10N2O
Molecular Mass: 150.1778
Monoisotopic Mass: 150.07931295
SMILES and InChIs

SMILES:
N#CCCNCc1occc1
Canonical SMILES:
N#CCCNCc1ccco1
InChI:
InChI=1S/C8H10N2O/c9-4-2-5-10-7-8-3-1-6-11-8/h1,3,6,10H,2,5,7H2
InChIKey:
HGGLROFYOVWSRZ-UHFFFAOYSA-N

Cite this record

CBID:24388 http://www.chembase.cn/molecule-24388.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(furan-2-ylmethyl)amino]propanenitrile
IUPAC Traditional name
3-[(furan-2-ylmethyl)amino]propanenitrile
Synonyms
3-[(2-Furylmethyl)amino]propanenitrile
3-[(Fur-2-ylmethyl)amino]propanenitrile
3-[(furan-2-ylmethyl)amino]propanenitrile
CAS Number
6788-68-7
MDL Number
MFCD00219840
PubChem SID
160987695
PubChem CID
2063331

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.37746042  LogD (pH = 7.4) 0.34067062 
Log P 0.3647862  Molar Refractivity 41.4602 cm3
Polarizability 15.926881 Å3 Polar Surface Area 48.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
129 - 130°C expand Show data source
Hydrophobicity(logP)
0.368 expand Show data source
Storage Warning
Corrosive/Harmful expand Show data source
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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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